5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile

C61H37N7 — CID 126734487

IUPAC5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(N(c8ccccc8)c8ccccc8)ccc76)c(C#N)c5)cc4)cc3)nc(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C61H37N7/c62-38-41-15-19-46(20-16-41)56-37-57(66-61(65-56)48-21-17-42(39-63)18-22-48)47-29-27-44(28-30-47)43-23-25-45(26-24-43)49-31-33-58(50(35-49)40-64)68-59-14-8-7-13-54(59)55-36-53(32-34-60(55)68)67(51-9-3-1-4-10-51)52-11-5-2-6-12-52/h1-37H
InChIKeyXKHFGXGABRLQPR-UHFFFAOYSA-N
MW868.02 g/mol
LogP14.99
Rot. Bonds9

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

5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile (PubChem CID 126734487) has the molecular formula C61H37N7 and a molecular weight of 868.02 g/mol. Its IUPAC name is 5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
PubChem CID126734487
Molecular FormulaC61H37N7
Molecular Weight868.02 g/mol
Exact Mass867.31
IUPAC Name5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(N(c8ccccc8)c8ccccc8)ccc76)c(C#N)c5)cc4)cc3)nc(-c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C61H37N7/c62-38-41-15-19-46(20-16-41)56-37-57(66-61(65-56)48-21-17-42(39-63)18-22-48)47-29-27-44(28-30-47)43-23-25-45(26-24-43)49-31-33-58(50(35-49)40-64)68-59-14-8-7-13-54(59)55-36-53(32-34-60(55)68)67(51-9-3-1-4-10-51)52-11-5-2-6-12-52/h1-37H
InChIKeyXKHFGXGABRLQPR-UHFFFAOYSA-N
XLogP14.99
TPSA105.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.02
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126734678
5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 126735104
4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile
CID 140779783
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-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
CID 126734829
2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile
CID 126734425
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
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734778
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-4-isocyanobenzonitrile
CID 140779678
2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 126730724
2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126730712

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile?
The IUPAC name of 5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile (CID 126734487) is 5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile?
The canonical SMILES for 5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(N(c8ccccc8)c8ccccc8)ccc76)c(C#N)c5)cc4)cc3)nc(-c3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile?
The InChIKey is XKHFGXGABRLQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N7/c62-38-41-15-19-46(20-16-41)56-37-57(66-61(65-56)48-21-17-42(39-63)18-22-48)47-29-27-44(28-30-47)43-23-25-45(26-24-43)49-31-33-58(50(35-49)40-64)68-59-14-8-7-13-54(59)55-36-53(32-34-60(55)68)67(51-9-3-1-4-10-51)52-11-5-2-6-12-52/h1-37H.
What are the key properties of 5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile?
5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile has a molecular weight of 868.02 g/mol, XLogP of 14.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 126734487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).