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

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100005-79-6	none	none	none	C12H9NS	199.276	-2.6106	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
1000171-05-0	none	none	none	C27H37O3P	440.562	-24.592	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
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1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465	ChemrytIQ
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10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
10003-67-5	none	none	none	C33H62O6	554.849	-22.973	ChemrytIQ
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
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100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ