Molybdenum(2+) 5,10,15,20-tetrakis(4-methylphenyl)porphine-21,23-diide--1,1'-(ethyne-1,2-diyl)dibenzene (1/1/1)

CAS Number: 7233-82-1

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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.c(cc1)ccc1C#Cc1ccccc1.[Mo+2]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Mo.C48H36N4.C14H10

Molecular Weight

668.842

Drug-likeness

1.3261

CAS

7233-82-1

InChI key

ALIQGRPPOBASGM-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.c(cc1)ccc1C#Cc1ccccc1.[Mo+2]

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	7233-82-1
Molecule Name	Molybdenum(2+) 5,10,15,20-tetrakis(4-methylphenyl)porphine-21,23-diide--1,1'-(ethyne-1,2-diyl)dibenzene (1/1/1)
Molecular Formula	Mo.C48H36N4.C14H10
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.c(cc1)ccc1C#Cc1ccccc1.[Mo+2]
InChI	InChI=1S/C48H36N4.C14H10.Mo/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;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;/h5-28H,1-4H3;
InChI Key	ALIQGRPPOBASGM-UHFFFAOYSA-N
CanonicalSyTyLFy	2a1878547492ed7f
TotalMolweight	943.015
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	1.0075
Fragments	3
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	8
Aromatic Nitrogens	1
BasicNitrogens	2

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248	ChemrytIQ
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568	ChemrytIQ
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
100-71-0	none	none	none	C7H9N	107.155	-2.2725	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
100033-59-8	none	none	none	C8H16N2	140.229	0.9406	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821	ChemrytIQ
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ