2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile

C66H44N4 — CID 139313143

IUPAC2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile
SMILESN#Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(C1=CC=C2C=CC3=C(N(c4ccccc4)c4c(C#N)cc(-c5ccccc5)cc4-c4ccccc4)C=CC4=CC=C1C2C43)c1ccccc1
InChIInChI=1S/C66H44N4/c67-43-53-39-51(45-19-7-1-8-20-45)41-59(47-23-11-3-12-24-47)65(53)69(55-27-15-5-16-28-55)61-37-33-49-32-36-58-62(38-34-50-31-35-57(61)63(49)64(50)58)70(56-29-17-6-18-30-56)66-54(44-68)40-52(46-21-9-2-10-22-46)42-60(66)48-25-13-4-14-26-48/h1-42,63-64H
InChIKeyZTLSKPHBPPCXRK-UHFFFAOYSA-N
MW893.11 g/mol
LogP16.39
Rot. Bonds10

About 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile

2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile (PubChem CID 139313143) has the molecular formula C66H44N4 and a molecular weight of 893.11 g/mol. Its IUPAC name is 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile.

Molecular Properties

Compound Name2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile
PubChem CID139313143
Molecular FormulaC66H44N4
Molecular Weight893.11 g/mol
Exact Mass892.36
IUPAC Name2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile
SMILESN#Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(C1=CC=C2C=CC3=C(N(c4ccccc4)c4c(C#N)cc(-c5ccccc5)cc4-c4ccccc4)C=CC4=CC=C1C2C43)c1ccccc1
InChIInChI=1S/C66H44N4/c67-43-53-39-51(45-19-7-1-8-20-45)41-59(47-23-11-3-12-24-47)65(53)69(55-27-15-5-16-28-55)61-37-33-49-32-36-58-62(38-34-50-31-35-57(61)63(49)64(50)58)70(56-29-17-6-18-30-56)66-54(44-68)40-52(46-21-9-2-10-22-46)42-60(66)48-25-13-4-14-26-48/h1-42,63-64H
InChIKeyZTLSKPHBPPCXRK-UHFFFAOYSA-N
XLogP16.39
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.11
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile
CID 144925966
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine
CID 176748752
1-N,6-N-dinaphthalen-2-yl-1-N,6-N-diphenyl-10b,10c-dihydropyrene-1,6-diamine
CID 166506024
2-(N-[2-(N-(2-cyano-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)-3,5-diphenylbenzonitrile
CID 166964836
ethane;N,N,2,4,6-pentakis-phenylaniline
CID 158163955
2,4,6-triphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(2,4,6-triphenylphenyl)anilino)phenyl]phenyl]aniline
CID 90132240
2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane
CID 144777516
N,2,4,6-tetraphenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 174254099
3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile
CID 59357713
3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile
CID 89056864
2-[4-(N-phenylanilino)phenyl]benzonitrile
CID 53473408
1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile
CID 161448928

Frequently Asked Questions

What is the IUPAC name of 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile?
The IUPAC name of 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile (CID 139313143) is 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile.
What is the SMILES notation for 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile?
The canonical SMILES for 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile is N#Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(C1=CC=C2C=CC3=C(N(c4ccccc4)c4c(C#N)cc(-c5ccccc5)cc4-c4ccccc4)C=CC4=CC=C1C2C43)c1ccccc1.
What is the InChIKey of 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile?
The InChIKey is ZTLSKPHBPPCXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N4/c67-43-53-39-51(45-19-7-1-8-20-45)41-59(47-23-11-3-12-24-47)65(53)69(55-27-15-5-16-28-55)61-37-33-49-32-36-58-62(38-34-50-31-35-57(61)63(49)64(50)58)70(56-29-17-6-18-30-56)66-54(44-68)40-52(46-21-9-2-10-22-46)42-60(66)48-25-13-4-14-26-48/h1-42,63-64H.
What are the key properties of 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile?
2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile has a molecular weight of 893.11 g/mol, XLogP of 16.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile is sourced from PubChem (CID 139313143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).