9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile

C49H27N7 — CID 155217487

IUPAC9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1C#N
InChIInChI=1S/C49H27N7/c50-28-31-19-21-45-38(23-31)36-15-7-9-17-43(36)55(45)47-25-35(49-53-41(33-11-3-1-4-12-33)27-42(54-49)34-13-5-2-6-14-34)26-48(40(47)30-52)56-44-18-10-8-16-37(44)39-24-32(29-51)20-22-46(39)56/h1-27H
InChIKeyWTAHZUASYDWPQK-UHFFFAOYSA-N
MW713.80 g/mol
LogP11.29
Rot. Bonds5

About 9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile

9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile (PubChem CID 155217487) has the molecular formula C49H27N7 and a molecular weight of 713.80 g/mol. Its IUPAC name is 9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
PubChem CID155217487
Molecular FormulaC49H27N7
Molecular Weight713.80 g/mol
Exact Mass713.23
IUPAC Name9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1C#N
InChIInChI=1S/C49H27N7/c50-28-31-19-21-45-38(23-31)36-15-7-9-17-43(36)55(45)47-25-35(49-53-41(33-11-3-1-4-12-33)27-42(54-49)34-13-5-2-6-14-34)26-48(40(47)30-52)56-44-18-10-8-16-37(44)39-24-32(29-51)20-22-46(39)56/h1-27H
InChIKeyWTAHZUASYDWPQK-UHFFFAOYSA-N
XLogP11.29
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.80
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 155217683
4-[9-[3-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155217437
5-[9-[3-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155217684
9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 155217697
9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 155217704
9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414575
9-[2-(2-carbazol-9-ylphenyl)-3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 155463156
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146281051
4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164743992
9-[4-[4-[2,4-bis(3-cyanocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 138570297
3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 138515729
6-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280918

Frequently Asked Questions

What is the IUPAC name of 9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile (CID 155217487) is 9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1C#N.
What is the InChIKey of 9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile?
The InChIKey is WTAHZUASYDWPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N7/c50-28-31-19-21-45-38(23-31)36-15-7-9-17-43(36)55(45)47-25-35(49-53-41(33-11-3-1-4-12-33)27-42(54-49)34-13-5-2-6-14-34)26-48(40(47)30-52)56-44-18-10-8-16-37(44)39-24-32(29-51)20-22-46(39)56/h1-27H.
What are the key properties of 9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile?
9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile has a molecular weight of 713.80 g/mol, XLogP of 11.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-cyano-3-(3-cyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155217487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).