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

C62H37N9 — CID 126734443

IUPAC3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3cc(-c4cccc(C#N)c4)nc(-c4cccc(C#N)c4)n3)cc2)cc1
InChIInChI=1S/C62H37N9/c63-38-42-17-23-51(24-18-42)69(49-13-3-1-4-14-49)54-29-31-60-56(35-54)57-36-55(70(50-15-5-2-6-16-50)52-25-19-43(39-64)20-26-52)30-32-61(57)71(60)53-27-21-46(22-28-53)58-37-59(47-11-7-9-44(33-47)40-65)68-62(67-58)48-12-8-10-45(34-48)41-66/h1-37H
InChIKeyQQFFOQCCAFQZIV-UHFFFAOYSA-N
MW908.04 g/mol
LogP15.00
Rot. Bonds10

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

3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile (PubChem CID 126734443) has the molecular formula C62H37N9 and a molecular weight of 908.04 g/mol. Its IUPAC name is 3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile
PubChem CID126734443
Molecular FormulaC62H37N9
Molecular Weight908.04 g/mol
Exact Mass907.32
IUPAC Name3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3cc(-c4cccc(C#N)c4)nc(-c4cccc(C#N)c4)n3)cc2)cc1
InChIInChI=1S/C62H37N9/c63-38-42-17-23-51(24-18-42)69(49-13-3-1-4-14-49)54-29-31-60-56(35-54)57-36-55(70(50-15-5-2-6-16-50)52-25-19-43(39-64)20-26-52)30-32-61(57)71(60)53-27-21-46(22-28-53)58-37-59(47-11-7-9-44(33-47)40-65)68-62(67-58)48-12-8-10-45(34-48)41-66/h1-37H
InChIKeyQQFFOQCCAFQZIV-UHFFFAOYSA-N
XLogP15.00
TPSA132.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.04
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725
4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
CID 126734391
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-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
CID 126734829
2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126734678
4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile
CID 140779389
9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-diphenylcarbazole-3,6-diamine
CID 126730253
9-[9-[4-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734596
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
5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 126730302
5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 140779396

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile (CID 126734443) is 3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile is N#Cc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3cc(-c4cccc(C#N)c4)nc(-c4cccc(C#N)c4)n3)cc2)cc1.
What is the InChIKey of 3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is QQFFOQCCAFQZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N9/c63-38-42-17-23-51(24-18-42)69(49-13-3-1-4-14-49)54-29-31-60-56(35-54)57-36-55(70(50-15-5-2-6-16-50)52-25-19-43(39-64)20-26-52)30-32-61(57)71(60)53-27-21-46(22-28-53)58-37-59(47-11-7-9-44(33-47)40-65)68-62(67-58)48-12-8-10-45(34-48)41-66/h1-37H.
What are the key properties of 3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile?
3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 908.04 g/mol, XLogP of 15.00, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 126734443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).