4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile

C51H36N4 — CID 140926370

IUPAC4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc4cc(N(c5ccc(C#N)cc5)c5ccc(-c6ccccc6)cc5)ccc4cc2-3)cc1
InChIInChI=1S/C51H36N4/c1-51(2)49-32-39-30-45(55(42-21-14-35(34-52)15-22-42)43-23-16-37(17-24-43)36-10-6-4-7-11-36)25-18-38(39)31-48(49)47-29-28-46(33-50(47)51)54(41-12-8-5-9-13-41)44-26-19-40(53-3)20-27-44/h4-33H,1-2H3
InChIKeyRKSMIFATGUNMLF-UHFFFAOYSA-N
MW704.88 g/mol
LogP14.18
Rot. Bonds7

About 4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile

4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile (PubChem CID 140926370) has the molecular formula C51H36N4 and a molecular weight of 704.88 g/mol. Its IUPAC name is 4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile
PubChem CID140926370
Molecular FormulaC51H36N4
Molecular Weight704.88 g/mol
Exact Mass704.29
IUPAC Name4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc4cc(N(c5ccc(C#N)cc5)c5ccc(-c6ccccc6)cc5)ccc4cc2-3)cc1
InChIInChI=1S/C51H36N4/c1-51(2)49-32-39-30-45(55(42-21-14-35(34-52)15-22-42)43-23-16-37(17-24-43)36-10-6-4-7-11-36)25-18-38(39)31-48(49)47-29-28-46(33-50(47)51)54(41-12-8-5-9-13-41)44-26-19-40(53-3)20-27-44/h4-33H,1-2H3
InChIKeyRKSMIFATGUNMLF-UHFFFAOYSA-N
XLogP14.18
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.88
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N,8-N-bis(4-tert-butylphenyl)-11,11-dimethyl-2-N,8-N-bis(4-phenylphenyl)benzo[b]fluorene-2,8-diamine;11,11-dimethyl-2-N,8-N-bis(4-phenylphenyl)-2-N,8-N-bis(4-triphenylsilylphenyl)benzo[b]fluorene-2,8-diamine;11,11-dimethyl-2-N,8-N-dinaphthalen-1-yl-2-N,8-N-bis(4-trimethylsilylphenyl)benzo[b]fluorene-2,8-diamine;11,11-dimethyl-2-N,8-N-dinaphthalen-2-yl-2-N,8-N-bis(4-triphenylsilylphenyl)benzo[b]fluorene-2,8-diamine;11,11-dimethyl-2-N,8-N-dinaphthalen-2-yl-2-N,8-N-diphenylbenzo[b]fluorene-2,8-diamine;4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile
CID 159641169
11,11-dimethyl-N-phenyl-N-(4-phenylphenyl)benzo[b]fluoren-7-amine
CID 156554249
4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile
CID 140722420
4-[(9,9-dimethylfluoren-2-yl)-[7-[(E)-2-[4-[(E)-2-[7-(N-(9,9-dimethylfluoren-2-yl)-4-isocyanoanilino)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]amino]benzonitrile
CID 59245949
2-N,8-N-bis(4-tert-butylphenyl)-11,11-dimethyl-2-N,8-N-bis(4-phenylphenyl)benzo[b]fluorene-2,8-diamine
CID 122416670
2-N,7-N-bis(4-tert-butylphenyl)-9,9-dimethyl-2-N,7-N-dinaphthalen-1-ylfluorene-2,7-diamine;9,9-dimethyl-2-N,7-N-bis(3-methylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine;9,9-dimethyl-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine;9,9-dimethyl-2-N,7-N-dinaphthalen-2-yl-2-N,7-N-diphenylfluorene-2,7-diamine;9,9-dimethyl-2-N,2-N,7-N,7-N-tetraphenylfluorene-2,7-diamine;4-[[7-(4-isocyano-N-naphthalen-2-ylanilino)-9,9-dimethylfluoren-2-yl]-naphthalen-2-ylamino]benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-tert-butylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetranaphthalen-2-ylanthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
CID 157351756
2-(N-[2-(N-(2-cyano-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)-3,5-diphenylbenzonitrile
CID 166964836
N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-phenylbenzo[b]fluoren-7-amine
CID 156554324
4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile
CID 123615196
4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile
CID 139568322
9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)-N-phenyl-N-(6-phenylnaphthalen-2-yl)fluoren-2-amine
CID 118500358
3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile
CID 146601456

Frequently Asked Questions

What is the IUPAC name of 4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile?
The IUPAC name of 4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile (CID 140926370) is 4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile.
What is the SMILES notation for 4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile?
The canonical SMILES for 4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc4cc(N(c5ccc(C#N)cc5)c5ccc(-c6ccccc6)cc5)ccc4cc2-3)cc1.
What is the InChIKey of 4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile?
The InChIKey is RKSMIFATGUNMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4/c1-51(2)49-32-39-30-45(55(42-21-14-35(34-52)15-22-42)43-23-16-37(17-24-43)36-10-6-4-7-11-36)25-18-38(39)31-48(49)47-29-28-46(33-50(47)51)54(41-12-8-5-9-13-41)44-26-19-40(53-3)20-27-44/h4-33H,1-2H3.
What are the key properties of 4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile?
4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile has a molecular weight of 704.88 g/mol, XLogP of 14.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile is sourced from PubChem (CID 140926370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).