2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane

C61H42IN6OPS — CID 158798686

IUPAC2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane
SMILESN#CC(C#N)=C1C(=C2C=C(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)OC(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)=C2)C(=C(C#N)C#N)c2ccccc21.[3H]/P=S(\C)I
InChIInChI=1S/C60H38N6O.CH4IPS/c61-39-46(40-62)58-56-23-13-14-24-57(56)59(47(41-63)42-64)60(58)45-37-54(35-29-43-25-31-52(32-26-43)65(48-15-5-1-6-16-48)49-17-7-2-8-18-49)67-55(38-45)36-30-44-27-33-53(34-28-44)66(50-19-9-3-10-20-50)51-21-11-4-12-22-51;1-4(2)3/h1-38H;3H,1H3/b35-29+,36-30+;/i;3T
InChIKeyITESYUVLODUOIE-ORUHMYKBSA-N
MW1067.00 g/mol
LogP16.41
Rot. Bonds10

About 2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane

2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane (PubChem CID 158798686) has the molecular formula C61H42IN6OPS and a molecular weight of 1067.00 g/mol. Its IUPAC name is 2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane.

Molecular Properties

Compound Name2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane
PubChem CID158798686
Molecular FormulaC61H42IN6OPS
Molecular Weight1067.00 g/mol
Exact Mass1066.20
IUPAC Name2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane
SMILESN#CC(C#N)=C1C(=C2C=C(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)OC(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)=C2)C(=C(C#N)C#N)c2ccccc21.[3H]/P=S(\C)I
InChIInChI=1S/C60H38N6O.CH4IPS/c61-39-46(40-62)58-56-23-13-14-24-57(56)59(47(41-63)42-64)60(58)45-37-54(35-29-43-25-31-52(32-26-43)65(48-15-5-1-6-16-48)49-17-7-2-8-18-49)67-55(38-45)36-30-44-27-33-53(34-28-44)66(50-19-9-3-10-20-50)51-21-11-4-12-22-51;1-4(2)3/h1-38H;3H,1H3/b35-29+,36-30+;/i;3T
InChIKeyITESYUVLODUOIE-ORUHMYKBSA-N
XLogP16.41
TPSA110.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.00
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
CID 162163423
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 101254090
2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 102468803
2-[2-[(E)-2-[4-[[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]diazenyl]phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 58933282
2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile
CID 102324628
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 91995002
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
2-[2,6-bis[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 11961177
2-[2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 88874024
2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile
CID 76646203

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane?
The IUPAC name of 2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane (CID 158798686) is 2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane.
What is the SMILES notation for 2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane?
The canonical SMILES for 2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane is N#CC(C#N)=C1C(=C2C=C(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)OC(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)=C2)C(=C(C#N)C#N)c2ccccc21.[3H]/P=S(\C)I.
What is the InChIKey of 2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane?
The InChIKey is ITESYUVLODUOIE-ORUHMYKBSA-N. The full InChI is InChI=1S/C60H38N6O.CH4IPS/c61-39-46(40-62)58-56-23-13-14-24-57(56)59(47(41-63)42-64)60(58)45-37-54(35-29-43-25-31-52(32-26-43)65(48-15-5-1-6-16-48)49-17-7-2-8-18-49)67-55(38-45)36-30-44-27-33-53(34-28-44)66(50-19-9-3-10-20-50)51-21-11-4-12-22-51;1-4(2)3/h1-38H;3H,1H3/b35-29+,36-30+;/i;3T.
What are the key properties of 2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane?
2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane has a molecular weight of 1067.00 g/mol, XLogP of 16.41, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane is sourced from PubChem (CID 158798686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).