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

C59H35F2N5 — CID 164744045

IUPAC4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)c(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc32)c(-c2c(F)cccc2F)c1
InChIInChI=1S/C59H35F2N5/c60-48-21-13-22-49(61)58(48)46-32-37(36-62)26-29-56(46)66-54-25-12-9-20-44(54)45-33-40(27-30-55(45)66)41-28-31-57(65-52-23-10-7-18-42(52)43-19-8-11-24-53(43)65)47(34-41)59-63-50(38-14-3-1-4-15-38)35-51(64-59)39-16-5-2-6-17-39/h1-35H
InChIKeyJQFKPSZDRCKGJC-UHFFFAOYSA-N
MW851.96 g/mol
LogP15.16
Rot. Bonds7

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

4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile (PubChem CID 164744045) has the molecular formula C59H35F2N5 and a molecular weight of 851.96 g/mol. Its IUPAC name is 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile
PubChem CID164744045
Molecular FormulaC59H35F2N5
Molecular Weight851.96 g/mol
Exact Mass851.29
IUPAC Name4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)c(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc32)c(-c2c(F)cccc2F)c1
InChIInChI=1S/C59H35F2N5/c60-48-21-13-22-49(61)58(48)46-32-37(36-62)26-29-56(46)66-54-25-12-9-20-44(54)45-33-40(27-30-55(45)66)41-28-31-57(65-52-23-10-7-18-42(52)43-19-8-11-24-53(43)65)47(34-41)59-63-50(38-14-3-1-4-15-38)35-51(64-59)39-16-5-2-6-17-39/h1-35H
InChIKeyJQFKPSZDRCKGJC-UHFFFAOYSA-N
XLogP15.16
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.96
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164744087
3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137420961
4-[3-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile
CID 164744005
4-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile
CID 164743981
4-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138565357
5-[2-[3-[4-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile
CID 164743999
5-[9-[4-(2,6-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 138565359
3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421440
5-[9-[4-cyano-2-[4-[5-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138712673
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-[2-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 167035208
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 154603109

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile?
The IUPAC name of 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile (CID 164744045) is 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile.
What is the SMILES notation for 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile?
The canonical SMILES for 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile is N#Cc1ccc(-n2c3ccccc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)c(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc32)c(-c2c(F)cccc2F)c1.
What is the InChIKey of 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile?
The InChIKey is JQFKPSZDRCKGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35F2N5/c60-48-21-13-22-49(61)58(48)46-32-37(36-62)26-29-56(46)66-54-25-12-9-20-44(54)45-33-40(27-30-55(45)66)41-28-31-57(65-52-23-10-7-18-42(52)43-19-8-11-24-53(43)65)47(34-41)59-63-50(38-14-3-1-4-15-38)35-51(64-59)39-16-5-2-6-17-39/h1-35H.
What are the key properties of 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile?
4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile has a molecular weight of 851.96 g/mol, XLogP of 15.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile is sourced from PubChem (CID 164744045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).