2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile

C61H38N8 — CID 126734678

IUPAC2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2C#N)cc1
InChIInChI=1S/C61H38N8/c62-39-42-21-26-50(27-22-42)67(48-17-9-3-10-18-48)52-30-33-59-54(36-52)55-37-53(68(49-19-11-4-12-20-49)51-28-23-43(40-63)24-29-51)31-34-60(55)69(59)58-32-25-46(35-47(58)41-64)57-38-56(44-13-5-1-6-14-44)65-61(66-57)45-15-7-2-8-16-45/h1-38H
InChIKeyUYOVYQPLHFKMAL-UHFFFAOYSA-N
MW883.03 g/mol
LogP15.13
Rot. Bonds10

About 2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile

2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile (PubChem CID 126734678) has the molecular formula C61H38N8 and a molecular weight of 883.03 g/mol. Its IUPAC name is 2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
PubChem CID126734678
Molecular FormulaC61H38N8
Molecular Weight883.03 g/mol
Exact Mass882.32
IUPAC Name2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2C#N)cc1
InChIInChI=1S/C61H38N8/c62-39-42-21-26-50(27-22-42)67(48-17-9-3-10-18-48)52-30-33-59-54(36-52)55-37-53(68(49-19-11-4-12-20-49)51-28-23-43(40-63)24-29-51)31-34-60(55)69(59)58-32-25-46(35-47(58)41-64)57-38-56(44-13-5-1-6-14-44)65-61(66-57)45-15-7-2-8-16-45/h1-38H
InChIKeyUYOVYQPLHFKMAL-UHFFFAOYSA-N
XLogP15.13
TPSA108.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.03
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 126734487
5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 126735104
4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725
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
4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
CID 126734391
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
CID 126734829
4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile
CID 140779783
3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126734443
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-4-isocyanobenzonitrile
CID 140779678
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
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734778
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-methylphenyl]-N,N-bis(4-methylphenyl)carbazol-3-amine
CID 126730691

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile (CID 126734678) is 2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile is N#Cc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2C#N)cc1.
What is the InChIKey of 2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The InChIKey is UYOVYQPLHFKMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N8/c62-39-42-21-26-50(27-22-42)67(48-17-9-3-10-18-48)52-30-33-59-54(36-52)55-37-53(68(49-19-11-4-12-20-49)51-28-23-43(40-63)24-29-51)31-34-60(55)69(59)58-32-25-46(35-47(58)41-64)57-38-56(44-13-5-1-6-14-44)65-61(66-57)45-15-7-2-8-16-45/h1-38H.
What are the key properties of 2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile has a molecular weight of 883.03 g/mol, XLogP of 15.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 126734678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).