2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile

C72H47N7 — CID 126734425

IUPAC2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)c(C#N)cc1-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C72H47N7/c73-48-56-44-71(57(49-74)43-64(56)52-35-31-50(32-36-52)51-33-37-54(38-34-51)68-47-67(53-19-7-1-8-20-53)75-72(76-68)55-21-9-2-10-22-55)79-69-41-39-62(77(58-23-11-3-12-24-58)59-25-13-4-14-26-59)45-65(69)66-46-63(40-42-70(66)79)78(60-27-15-5-16-28-60)61-29-17-6-18-30-61/h1-47H
InChIKeyNDUMSFQYESZFMV-UHFFFAOYSA-N
MW1010.22 g/mol
LogP18.59
Rot. Bonds12

About 2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile

2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile (PubChem CID 126734425) has the molecular formula C72H47N7 and a molecular weight of 1010.22 g/mol. Its IUPAC name is 2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile
PubChem CID126734425
Molecular FormulaC72H47N7
Molecular Weight1010.22 g/mol
Exact Mass1009.39
IUPAC Name2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)c(C#N)cc1-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C72H47N7/c73-48-56-44-71(57(49-74)43-64(56)52-35-31-50(32-36-52)51-33-37-54(38-34-51)68-47-67(53-19-7-1-8-20-53)75-72(76-68)55-21-9-2-10-22-55)79-69-41-39-62(77(58-23-11-3-12-24-58)59-25-13-4-14-26-59)45-65(69)66-46-63(40-42-70(66)79)78(60-27-15-5-16-28-60)61-29-17-6-18-30-61/h1-47H
InChIKeyNDUMSFQYESZFMV-UHFFFAOYSA-N
XLogP18.59
TPSA84.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.22
LogP ≤ 518.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 126735104
5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 126730302
2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126734678
5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 126734487
2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 126734601
2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 126730724
2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126730712
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile
CID 126734493
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
CID 126734829
4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-4-isocyanobenzonitrile
CID 140779678
4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
CID 126734391

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile (CID 126734425) is 2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile is N#Cc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)c(C#N)cc1-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile?
The InChIKey is NDUMSFQYESZFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47N7/c73-48-56-44-71(57(49-74)43-64(56)52-35-31-50(32-36-52)51-33-37-54(38-34-51)68-47-67(53-19-7-1-8-20-53)75-72(76-68)55-21-9-2-10-22-55)79-69-41-39-62(77(58-23-11-3-12-24-58)59-25-13-4-14-26-59)45-65(69)66-46-63(40-42-70(66)79)78(60-27-15-5-16-28-60)61-29-17-6-18-30-61/h1-47H.
What are the key properties of 2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile?
2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile has a molecular weight of 1010.22 g/mol, XLogP of 18.59, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 126734425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).