Manganese(3+) oxoazanide 5,10,15,20-tetrakis(4-methylphenyl)porphine-21,23-diide--methanol (1/1/1/1)

CAS Number: 7229-52-9

Structure Viewer

Loading molecule structure...

Open the 3D tab to load the molecule viewer

Cc(cc1)ccc1/C(/c1ccc(/C(/c2ccc(C)cc2)=C2\N=C3C=C2)[n-]1)=C(\C=C1)/N=C1/C(/c1ccc(C)cc1)=C(/C=C1)\[N-]/C1=C3/c1ccc(C)cc1.CO.[N-]=O.[Mn+3]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Mn.NO.CH4O.C48H36N4

Molecular Weight

668.842

Drug-likeness

1.3261

CAS

7229-52-9

InChI key

CVGHPZLVGMHMIS-UHFFFAOYSA-N

SMILES

Cc(cc1)ccc1/C(/c1ccc(/C(/c2ccc(C)cc2)=C2\N=C3C=C2)[n-]1)=C(\C=C1)/N=C1/C(/c1ccc(C)cc1)=C(/C=C1)\[N-]/C1=C3/c1ccc(C)cc1.CO.[N-]=O.[Mn+3]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	7229-52-9
Molecule Name	Manganese(3+) oxoazanide 5,10,15,20-tetrakis(4-methylphenyl)porphine-21,23-diide--methanol (1/1/1/1)
Molecular Formula	Mn.NO.CH4O.C48H36N4
SMILES	Cc(cc1)ccc1/C(/c1ccc(/C(/c2ccc(C)cc2)=C2\N=C3C=C2)[n-]1)=C(\C=C1)/N=C1/C(/c1ccc(C)cc1)=C(/C=C1)\[N-]/C1=C3/c1ccc(C)cc1.CO.[N-]=O.[Mn+3]
InChI	InChI=1S/C48H36N4.CH4O.Mn.NO/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;1-2;;1-2/h5-28H,1-4H3;2H,1H3;;/q-2;;+3;-1
InChI Key	CVGHPZLVGMHMIS-UHFFFAOYSA-N
CanonicalSyTyLFy	2a1878547492ed7f
TotalMolweight	785.828
Molecular Weight	668.842
MonoisotopicMass	668.293996
CLogP	4.9583
CLogS	-10.041
H Acceptors	4
TotalSurfaceArea	500.04
Relative PSA	0.046036
PolarSurfaceArea	24.72
Drug-likeness	1.3261
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.36538
Molecula Flexibility	0.20968
Molecular Complexity	1.0095
Fragments	4
Non HAtoms	52
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	4
Rings Closures	9
Small Rings	8
Aromatic Rings	5
Aromatic Atoms	29
Sp3Atoms	4
Symmetricatoms	29
Aromatic Nitrogens	1
BasicNitrogens	2

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592	ChemrytIQ
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78	ChemrytIQ
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
1000018-49-4	none	none	none	C14H19NO5S	313.373	2.5797	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731	ChemrytIQ
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916	ChemrytIQ
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821	ChemrytIQ
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706	ChemrytIQ
100010-99-9	none	none	none	C11H24O2	188.31	-23.185	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619	ChemrytIQ
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749	ChemrytIQ