2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile

C63H42N7P — CID 159919783

IUPAC2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile
SMILES[H]/N=P/c1ccc2c3ccc(N(c4ccccc4)c4ccccc4)cc3n(-c3ccc(-c4ccc(-n5c6cc(C)ccc6c6ccc(N(c7ccccc7)c7ccccc7)cc65)cc4C#N)c([N+]#[C-])c3)c2c1
InChIInChI=1S/C63H42N7P/c1-42-23-29-55-56-32-26-50(67(44-15-7-3-8-16-44)45-17-9-4-10-18-45)38-61(56)69(60(55)35-42)48-24-30-53(43(36-48)41-64)54-31-25-49(37-59(54)66-2)70-62-39-51(27-33-57(62)58-34-28-52(71-65)40-63(58)70)68(46-19-11-5-12-20-46)47-21-13-6-14-22-47/h3-40,65H,1H3
InChIKeyLVQVYHKNJVNZAU-UHFFFAOYSA-N
MW928.05 g/mol
LogP17.55
Rot. Bonds10

About 2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile

2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile (PubChem CID 159919783) has the molecular formula C63H42N7P and a molecular weight of 928.05 g/mol. Its IUPAC name is 2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile
PubChem CID159919783
Molecular FormulaC63H42N7P
Molecular Weight928.05 g/mol
Exact Mass927.32
IUPAC Name2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile
SMILES[H]/N=P/c1ccc2c3ccc(N(c4ccccc4)c4ccccc4)cc3n(-c3ccc(-c4ccc(-n5c6cc(C)ccc6c6ccc(N(c7ccccc7)c7ccccc7)cc65)cc4C#N)c([N+]#[C-])c3)c2c1
InChIInChI=1S/C63H42N7P/c1-42-23-29-55-56-32-26-50(67(44-15-7-3-8-16-44)45-17-9-4-10-18-45)38-61(56)69(60(55)35-42)48-24-30-53(43(36-48)41-64)54-31-25-49(37-59(54)66-2)70-62-39-51(27-33-57(62)58-34-28-52(71-65)40-63(58)70)68(46-19-11-5-12-20-46)47-21-13-6-14-22-47/h3-40,65H,1H3
InChIKeyLVQVYHKNJVNZAU-UHFFFAOYSA-N
XLogP17.55
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.05
LogP ≤ 517.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 140779572
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604163
2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile
CID 161252302
5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile
CID 160565485
2-[2-cyano-4-(2,7-diphenylcarbazol-9-yl)phenyl]-5-(2,7-diphenylcarbazol-9-yl)benzonitrile
CID 138736179
2-N,7-N-bis(3-methylphenyl)-9-[4-(N-(3-methylphenyl)anilino)phenyl]-2-N,7-N-diphenylcarbazole-2,7-diamine;2-N,7-N-bis(4-methylphenyl)-9-[4-(N-(4-methylphenyl)anilino)phenyl]-2-N,7-N-diphenylcarbazole-2,7-diamine;2-N,7-N-bis(4-nitrophenyl)-9-[4-(N-(4-nitrophenyl)anilino)phenyl]-2-N,7-N-diphenylcarbazole-2,7-diamine;9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)carbazole-2,7-diamine
CID 159114498
5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 140779396
5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
CID 163487766
2-[3-(N-(4-carbazol-9-ylphenyl)anilino)-10-(2-cyanophenyl)anthracen-9-yl]benzonitrile
CID 88569872
5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 126730302
2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[3,5-diisocyano-4-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile;4-[2-(4-cyanophenyl)-6-[4-[3,5-diisocyano-4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 162188288
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile
CID 138735931

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile?
The IUPAC name of 2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile (CID 159919783) is 2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile is [H]/N=P/c1ccc2c3ccc(N(c4ccccc4)c4ccccc4)cc3n(-c3ccc(-c4ccc(-n5c6cc(C)ccc6c6ccc(N(c7ccccc7)c7ccccc7)cc65)cc4C#N)c([N+]#[C-])c3)c2c1.
What is the InChIKey of 2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile?
The InChIKey is LVQVYHKNJVNZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N7P/c1-42-23-29-55-56-32-26-50(67(44-15-7-3-8-16-44)45-17-9-4-10-18-45)38-61(56)69(60(55)35-42)48-24-30-53(43(36-48)41-64)54-31-25-49(37-59(54)66-2)70-62-39-51(27-33-57(62)58-34-28-52(71-65)40-63(58)70)68(46-19-11-5-12-20-46)47-21-13-6-14-22-47/h3-40,65H,1H3.
What are the key properties of 2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile?
2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile has a molecular weight of 928.05 g/mol, XLogP of 17.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 159919783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).