2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile

C73H46N8 — CID 126734601

IUPAC2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccccc4)ccc2n3-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3C#N)cc2)cc1
InChIInChI=1S/C73H46N8/c74-47-50-21-32-61(33-22-50)80(62-34-23-51(48-75)24-35-62)65-39-42-72-68(45-65)67-44-64(79(59-17-9-3-10-18-59)60-19-11-4-12-20-60)38-41-71(67)81(72)63-36-29-53(30-37-63)66-40-31-57(43-58(66)49-76)52-25-27-55(28-26-52)70-46-69(54-13-5-1-6-14-54)77-73(78-70)56-15-7-2-8-16-56/h1-46H
InChIKeyXOACYDANVSEPRE-UHFFFAOYSA-N
MW1035.23 g/mol
LogP18.46
Rot. Bonds12

About 2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile

2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (PubChem CID 126734601) has the molecular formula C73H46N8 and a molecular weight of 1035.23 g/mol. Its IUPAC name is 2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
PubChem CID126734601
Molecular FormulaC73H46N8
Molecular Weight1035.23 g/mol
Exact Mass1034.38
IUPAC Name2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccccc4)ccc2n3-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3C#N)cc2)cc1
InChIInChI=1S/C73H46N8/c74-47-50-21-32-61(33-22-50)80(62-34-23-51(48-75)24-35-62)65-39-42-72-68(45-65)67-44-64(79(59-17-9-3-10-18-59)60-19-11-4-12-20-60)38-41-71(67)81(72)63-36-29-53(30-37-63)66-40-31-57(43-58(66)49-76)52-25-27-55(28-26-52)70-46-69(54-13-5-1-6-14-54)77-73(78-70)56-15-7-2-8-16-56/h1-46H
InChIKeyXOACYDANVSEPRE-UHFFFAOYSA-N
XLogP18.46
TPSA108.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.23
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
CID 126734829
5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 126730302
4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725
4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
CID 126734391
5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 140779396
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-[3-(4-isocyano-N-(4-isocyanophenyl)anilino)carbazol-9-yl]phenyl]benzonitrile
CID 140779542
3-[6-[4-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]-2-(3-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126734443
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
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
2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile;4-[2-(4-cyanophenyl)-6-[3,5-diisocyano-4-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile;4-[2-(4-cyanophenyl)-6-[4-[3,5-diisocyano-4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 162188288
5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 126734487
2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126734678

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The IUPAC name of 2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (CID 126734601) is 2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccccc4)ccc2n3-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3C#N)cc2)cc1.
What is the InChIKey of 2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The InChIKey is XOACYDANVSEPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H46N8/c74-47-50-21-32-61(33-22-50)80(62-34-23-51(48-75)24-35-62)65-39-42-72-68(45-65)67-44-64(79(59-17-9-3-10-18-59)60-19-11-4-12-20-60)38-41-71(67)81(72)63-36-29-53(30-37-63)66-40-31-57(43-58(66)49-76)52-25-27-55(28-26-52)70-46-69(54-13-5-1-6-14-54)77-73(78-70)56-15-7-2-8-16-56/h1-46H.
What are the key properties of 2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile has a molecular weight of 1035.23 g/mol, XLogP of 18.46, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)-6-(N-phenylanilino)carbazol-9-yl]phenyl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 126734601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).