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

C62H35N7 — CID 155446815

IUPAC3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)c1
InChIInChI=1S/C62H35N7/c63-36-40-11-7-19-46(27-40)48-23-25-59-55(31-48)56-32-49(47-20-8-12-41(28-47)37-64)24-26-60(56)69(59)61-53(50-21-9-13-42(29-50)38-65)33-52(34-54(61)51-22-10-14-43(30-51)39-66)58-35-57(44-15-3-1-4-16-44)67-62(68-58)45-17-5-2-6-18-45/h1-35H
InChIKeyJZDDNYRYDNIDCH-UHFFFAOYSA-N
MW878.01 g/mol
LogP14.73
Rot. Bonds8

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

3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 155446815) has the molecular formula C62H35N7 and a molecular weight of 878.01 g/mol. Its IUPAC name is 3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
PubChem CID155446815
Molecular FormulaC62H35N7
Molecular Weight878.01 g/mol
Exact Mass877.30
IUPAC Name3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)c1
InChIInChI=1S/C62H35N7/c63-36-40-11-7-19-46(27-40)48-23-25-59-55(31-48)56-32-49(47-20-8-12-41(28-47)37-64)24-26-60(56)69(59)61-53(50-21-9-13-42(29-50)38-65)33-52(34-54(61)51-22-10-14-43(30-51)39-66)58-35-57(44-15-3-1-4-16-44)67-62(68-58)45-17-5-2-6-18-45/h1-35H
InChIKeyJZDDNYRYDNIDCH-UHFFFAOYSA-N
XLogP14.73
TPSA125.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.01
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446404
2-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4,6-tricyanophenyl)carbazol-3-yl]benzene-1,3,5-tricarbonitrile
CID 155446849
5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155446439
3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155447455
3-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(3-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446414
3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155447550
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155446592
3-[3-(3-cyanophenyl)-2-[3-(4-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155446457
4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446971
3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155447249
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146281051
5-[6-(3,5-dicyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155447593

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile?
The IUPAC name of 3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile (CID 155446815) is 3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile?
The canonical SMILES for 3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile?
The InChIKey is JZDDNYRYDNIDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H35N7/c63-36-40-11-7-19-46(27-40)48-23-25-59-55(31-48)56-32-49(47-20-8-12-41(28-47)37-64)24-26-60(56)69(59)61-53(50-21-9-13-42(29-50)38-65)33-52(34-54(61)51-22-10-14-43(30-51)39-66)58-35-57(44-15-3-1-4-16-44)67-62(68-58)45-17-5-2-6-18-45/h1-35H.
What are the key properties of 3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile?
3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 878.01 g/mol, XLogP of 14.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 155446815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).