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

C56H32N8 — CID 126735099

IUPAC2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccc(-c3c(C#N)cc(-n4c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)cc3C#N)cc2)nc(-c2ccccc2C#N)n1
InChIInChI=1S/C56H32N8/c57-33-39-13-7-9-19-47(39)52-32-51(61-56(62-52)48-20-10-8-14-40(48)34-58)37-23-25-38(26-24-37)55-41(35-59)29-46(30-42(55)36-60)64-53-22-12-11-21-49(53)50-31-45(27-28-54(50)64)63(43-15-3-1-4-16-43)44-17-5-2-6-18-44/h1-32H
InChIKeyCCCXZQBNHBASTA-UHFFFAOYSA-N
MW816.93 g/mol
LogP13.20
Rot. Bonds8

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

2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile (PubChem CID 126735099) has the molecular formula C56H32N8 and a molecular weight of 816.93 g/mol. Its IUPAC name is 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile
PubChem CID126735099
Molecular FormulaC56H32N8
Molecular Weight816.93 g/mol
Exact Mass816.27
IUPAC Name2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1ccccc1-c1cc(-c2ccc(-c3c(C#N)cc(-n4c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)cc3C#N)cc2)nc(-c2ccccc2C#N)n1
InChIInChI=1S/C56H32N8/c57-33-39-13-7-9-19-47(39)52-32-51(61-56(62-52)48-20-10-8-14-40(48)34-58)37-23-25-38(26-24-37)55-41(35-59)29-46(30-42(55)36-60)64-53-22-12-11-21-49(53)50-31-45(27-28-54(50)64)63(43-15-3-1-4-16-43)44-17-5-2-6-18-44/h1-32H
InChIKeyCCCXZQBNHBASTA-UHFFFAOYSA-N
XLogP13.20
TPSA129.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.93
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126734495
5-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 126734812
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-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 126734566
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734753
2-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 140779485
2-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734719
2-[10-(2-cyanophenyl)-3-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzonitrile
CID 88569846
9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 126730617
5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzene-1,3-dicarbonitrile
CID 126730094

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile (CID 126735099) is 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile is N#Cc1ccccc1-c1cc(-c2ccc(-c3c(C#N)cc(-n4c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)cc3C#N)cc2)nc(-c2ccccc2C#N)n1.
What is the InChIKey of 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile?
The InChIKey is CCCXZQBNHBASTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N8/c57-33-39-13-7-9-19-47(39)52-32-51(61-56(62-52)48-20-10-8-14-40(48)34-58)37-23-25-38(26-24-37)55-41(35-59)29-46(30-42(55)36-60)64-53-22-12-11-21-49(53)50-31-45(27-28-54(50)64)63(43-15-3-1-4-16-43)44-17-5-2-6-18-44/h1-32H.
What are the key properties of 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile?
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile has a molecular weight of 816.93 g/mol, XLogP of 13.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 126735099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).