2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile

C61H40F2N4 — CID 162712025

IUPAC2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile
SMILESCC1(C)c2cc(N(c3ccc(-c4ccc5ccccc5c4)cc3F)c3ccccc3C#N)ccc2-c2ccc3cc(N(c4ccc(-c5ccccc5)cc4F)c4ccccc4C#N)ccc3c21
InChIInChI=1S/C61H40F2N4/c1-61(2)53-36-49(67(57-19-11-9-17-47(57)38-65)59-31-24-44(35-55(59)63)42-21-20-40-14-6-7-15-41(40)32-42)26-29-51(53)52-27-22-45-33-48(25-28-50(45)60(52)61)66(56-18-10-8-16-46(56)37-64)58-30-23-43(34-54(58)62)39-12-4-3-5-13-39/h3-36H,1-2H3
InChIKeyGEQCIGZSFMVVAR-UHFFFAOYSA-N
MW867.02 g/mol
LogP16.59
Rot. Bonds8

About 2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile

2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile (PubChem CID 162712025) has the molecular formula C61H40F2N4 and a molecular weight of 867.02 g/mol. Its IUPAC name is 2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile.

Molecular Properties

Compound Name2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile
PubChem CID162712025
Molecular FormulaC61H40F2N4
Molecular Weight867.02 g/mol
Exact Mass866.32
IUPAC Name2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile
SMILESCC1(C)c2cc(N(c3ccc(-c4ccc5ccccc5c4)cc3F)c3ccccc3C#N)ccc2-c2ccc3cc(N(c4ccc(-c5ccccc5)cc4F)c4ccccc4C#N)ccc3c21
InChIInChI=1S/C61H40F2N4/c1-61(2)53-36-49(67(57-19-11-9-17-47(57)38-65)59-31-24-44(35-55(59)63)42-21-20-40-14-6-7-15-41(40)32-42)26-29-51(53)52-27-22-45-33-48(25-28-50(45)60(52)61)66(56-18-10-8-16-46(56)37-64)58-30-23-43(34-54(58)62)39-12-4-3-5-13-39/h3-36H,1-2H3
InChIKeyGEQCIGZSFMVVAR-UHFFFAOYSA-N
XLogP16.59
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.02
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile
CID 166964855
3-N,9-N-bis(2-fluoro-4-naphthalen-2-ylphenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-fluorophenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine
CID 163597322
3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine
CID 162712338
2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile
CID 163713323
N-(11,11-dimethylbenzo[a]fluoren-3-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[b]fluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-3-amine;N-(9,9-dimethylfluoren-3-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-3-amine
CID 159039363
11,11-dimethyl-N,N-diphenylbenzo[a]fluoren-3-amine;11,11-dimethyl-N,N-diphenyl-2-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-8-amine;11,11-dimethyl-N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-2-amine
CID 163735962
N-[4-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;9,9-dimethyl-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]fluoren-2-amine;N-[4-[4-(N-(4-naphthalen-2-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine
CID 162201655
9,9-dimethyl-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 166566031
9,9-dimethyl-N-naphthalen-1-yl-N-[4-[4-(N-naphthalen-2-yl-4-phenylanilino)phenyl]naphthalen-1-yl]fluoren-2-amine
CID 59221488
9,9-dimethyl-N-naphthalen-1-yl-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]naphthalen-1-yl]fluoren-2-amine;9,9-dimethyl-N-[4-[4-(N-naphthalen-2-yl-4-phenylanilino)phenyl]naphthalen-1-yl]-N-phenylfluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]naphthalen-1-yl]fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]fluoren-2-amine
CID 158564793
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121321797
9,9-dimethyl-N,7-dinaphthalen-2-yl-N-(2-phenylphenyl)fluoren-2-amine
CID 121321537

Frequently Asked Questions

What is the IUPAC name of 2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile?
The IUPAC name of 2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile (CID 162712025) is 2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile.
What is the SMILES notation for 2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile?
The canonical SMILES for 2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile is CC1(C)c2cc(N(c3ccc(-c4ccc5ccccc5c4)cc3F)c3ccccc3C#N)ccc2-c2ccc3cc(N(c4ccc(-c5ccccc5)cc4F)c4ccccc4C#N)ccc3c21.
What is the InChIKey of 2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile?
The InChIKey is GEQCIGZSFMVVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40F2N4/c1-61(2)53-36-49(67(57-19-11-9-17-47(57)38-65)59-31-24-44(35-55(59)63)42-21-20-40-14-6-7-15-41(40)32-42)26-29-51(53)52-27-22-45-33-48(25-28-50(45)60(52)61)66(56-18-10-8-16-46(56)37-64)58-30-23-43(34-54(58)62)39-12-4-3-5-13-39/h3-36H,1-2H3.
What are the key properties of 2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile?
2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile has a molecular weight of 867.02 g/mol, XLogP of 16.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile is sourced from PubChem (CID 162712025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).