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

C56H31N7 — CID 155446439

IUPAC5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)c1
InChIInChI=1S/C56H31N7/c57-32-36-11-9-17-43(24-36)48-29-46(56-61-51(40-13-3-1-4-14-40)31-52(62-56)41-15-5-2-6-16-41)30-49(44-18-10-12-37(25-44)33-58)55(48)63-53-20-8-7-19-47(53)50-28-42(21-22-54(50)63)45-26-38(34-59)23-39(27-45)35-60/h1-31H
InChIKeyVGKBTJITIKMTQQ-UHFFFAOYSA-N
MW801.91 g/mol
LogP13.06
Rot. Bonds7

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

5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 155446439) has the molecular formula C56H31N7 and a molecular weight of 801.91 g/mol. Its IUPAC name is 5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
PubChem CID155446439
Molecular FormulaC56H31N7
Molecular Weight801.91 g/mol
Exact Mass801.26
IUPAC Name5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)c1
InChIInChI=1S/C56H31N7/c57-32-36-11-9-17-43(24-36)48-29-46(56-61-51(40-13-3-1-4-14-40)31-52(62-56)41-15-5-2-6-16-41)30-49(44-18-10-12-37(25-44)33-58)55(48)63-53-20-8-7-19-47(53)50-28-42(21-22-54(50)63)45-26-38(34-59)23-39(27-45)35-60/h1-31H
InChIKeyVGKBTJITIKMTQQ-UHFFFAOYSA-N
XLogP13.06
TPSA125.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.91
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3-cyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155447550
3-[3-(3-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155447455
3-[9-[2,6-bis(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155446815
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
3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155447249
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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155447205
3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155656612
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155446592
3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656815
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
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 155656799

Frequently Asked Questions

What is the IUPAC name of 5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 155446439) is 5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(C#N)c3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cccc(C#N)c2)c1.
What is the InChIKey of 5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?
The InChIKey is VGKBTJITIKMTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31N7/c57-32-36-11-9-17-43(24-36)48-29-46(56-61-51(40-13-3-1-4-14-40)31-52(62-56)41-15-5-2-6-16-41)30-49(44-18-10-12-37(25-44)33-58)55(48)63-53-20-8-7-19-47(53)50-28-42(21-22-54(50)63)45-26-38(34-59)23-39(27-45)35-60/h1-31H.
What are the key properties of 5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?
5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 801.91 g/mol, XLogP of 13.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[2,6-bis(3-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155446439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).