9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile

C61H35N7 — CID 126734716

IUPAC9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c(C#N)c3)cc2)cc1
InChIInChI=1S/C61H35N7/c62-36-39-15-28-58-52(31-39)53-32-40(37-63)16-29-59(53)68(58)49-26-30-60-54(34-49)51-13-7-8-14-57(51)67(60)48-24-21-42(22-25-48)41-17-19-43(20-18-41)46-23-27-50(47(33-46)38-64)56-35-55(44-9-3-1-4-10-44)65-61(66-56)45-11-5-2-6-12-45/h1-35H
InChIKeyRJUBBPRSCHWGDH-UHFFFAOYSA-N
MW866.00 g/mol
LogP14.62
Rot. Bonds7

About 9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile

9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile (PubChem CID 126734716) has the molecular formula C61H35N7 and a molecular weight of 866.00 g/mol. Its IUPAC name is 9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
PubChem CID126734716
Molecular FormulaC61H35N7
Molecular Weight866.00 g/mol
Exact Mass865.30
IUPAC Name9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c(C#N)c3)cc2)cc1
InChIInChI=1S/C61H35N7/c62-36-39-15-28-58-52(31-39)53-32-40(37-63)16-29-59(53)68(58)49-26-30-60-54(34-49)51-13-7-8-14-57(51)67(60)48-24-21-42(22-25-48)41-17-19-43(20-18-41)46-23-27-50(47(33-46)38-64)56-35-55(44-9-3-1-4-10-44)65-61(66-56)45-11-5-2-6-12-45/h1-35H
InChIKeyRJUBBPRSCHWGDH-UHFFFAOYSA-N
XLogP14.62
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.00
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-[6-(3-cyanocarbazol-9-yl)-9-[4-[3-cyano-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 126734523
5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126730529
9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734537
2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile
CID 126730086
2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 126734406
2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126734782
9-[9-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734413
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 126730512
4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126730531
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile;2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile;4-[2-(4-cyanophenyl)-6-[4-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-3-isocyanophenyl]pyrimidin-4-yl]benzonitrile
CID 159647613
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-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 126734578

Frequently Asked Questions

What is the IUPAC name of 9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile (CID 126734716) is 9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c(C#N)c3)cc2)cc1.
What is the InChIKey of 9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile?
The InChIKey is RJUBBPRSCHWGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35N7/c62-36-39-15-28-58-52(31-39)53-32-40(37-63)16-29-59(53)68(58)49-26-30-60-54(34-49)51-13-7-8-14-57(51)67(60)48-24-21-42(22-25-48)41-17-19-43(20-18-41)46-23-27-50(47(33-46)38-64)56-35-55(44-9-3-1-4-10-44)65-61(66-56)45-11-5-2-6-12-45/h1-35H.
What are the key properties of 9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile?
9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile has a molecular weight of 866.00 g/mol, XLogP of 14.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-[4-[4-[3-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 126734716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).