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

C65H44N4 — CID 166964855

IUPAC2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile
SMILESCC1(C)c2cc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccccc3C#N)ccc2-c2ccc3cc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4ccccc4C#N)ccc3c21
InChIInChI=1S/C65H44N4/c1-65(2)61-40-57(69(63-18-10-8-16-53(63)42-67)55-30-25-46(26-31-55)50-22-20-44-12-4-6-14-48(44)38-50)33-36-59(61)60-34-27-51-39-56(32-35-58(51)64(60)65)68(62-17-9-7-15-52(62)41-66)54-28-23-45(24-29-54)49-21-19-43-11-3-5-13-47(43)37-49/h3-40H,1-2H3
InChIKeySSIRLQXVOABPBV-UHFFFAOYSA-N
MW881.10 g/mol
LogP17.47
Rot. Bonds8

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

2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile (PubChem CID 166964855) has the molecular formula C65H44N4 and a molecular weight of 881.10 g/mol. Its IUPAC name is 2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile.

Molecular Properties

Compound Name2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile
PubChem CID166964855
Molecular FormulaC65H44N4
Molecular Weight881.10 g/mol
Exact Mass880.36
IUPAC Name2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile
SMILESCC1(C)c2cc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccccc3C#N)ccc2-c2ccc3cc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4ccccc4C#N)ccc3c21
InChIInChI=1S/C65H44N4/c1-65(2)61-40-57(69(63-18-10-8-16-53(63)42-67)55-30-25-46(26-31-55)50-22-20-44-12-4-6-14-48(44)38-50)33-36-59(61)60-34-27-51-39-56(32-35-58(51)64(60)65)68(62-17-9-7-15-52(62)41-66)54-28-23-45(24-29-54)49-21-19-43-11-3-5-13-47(43)37-49/h3-40H,1-2H3
InChIKeySSIRLQXVOABPBV-UHFFFAOYSA-N
XLogP17.47
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.10
LogP ≤ 517.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-(4-naphthalen-2-ylphenyl)benzo[a]fluoren-6-amine
CID 164929570
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
N-(4-chrysen-2-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine
CID 170675874
2-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylanilino)benzonitrile
CID 137494424
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
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-[4-(3-naphthalen-2-ylphenyl)phenyl]fluoren-2-amine
CID 166565837
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-naphthalen-2-ylphenyl)benzo[c]fluoren-4-amine
CID 146364512
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

Frequently Asked Questions

What is the IUPAC name of 2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile?
The IUPAC name of 2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile (CID 166964855) is 2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile.
What is the SMILES notation for 2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile?
The canonical SMILES for 2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile is CC1(C)c2cc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccccc3C#N)ccc2-c2ccc3cc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4ccccc4C#N)ccc3c21.
What is the InChIKey of 2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile?
The InChIKey is SSIRLQXVOABPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H44N4/c1-65(2)61-40-57(69(63-18-10-8-16-53(63)42-67)55-30-25-46(26-31-55)50-22-20-44-12-4-6-14-48(44)38-50)33-36-59(61)60-34-27-51-39-56(32-35-58(51)64(60)65)68(62-17-9-7-15-52(62)41-66)54-28-23-45(24-29-54)49-21-19-43-11-3-5-13-47(43)37-49/h3-40H,1-2H3.
What are the key properties of 2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile?
2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile has a molecular weight of 881.10 g/mol, XLogP of 17.47, 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)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile is sourced from PubChem (CID 166964855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).