2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile

C62H36N8 — CID 126734493

IUPAC2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2)c(C#N)cc1-c1ccc(-c2cc(-c3ccccc3C#N)nc(-c3ccccc3C#N)n2)cc1
InChIInChI=1S/C62H36N8/c63-37-44-13-7-9-19-52(44)59-36-58(67-62(68-59)53-20-10-8-14-45(53)38-64)43-25-23-41(24-26-43)55-33-47(40-66)56(34-46(55)39-65)42-27-29-50(30-28-42)70-60-22-12-11-21-54(60)57-35-51(31-32-61(57)70)69(48-15-3-1-4-16-48)49-17-5-2-6-18-49/h1-36H
InChIKeyXDKGCBZWTMYRIH-UHFFFAOYSA-N
MW893.03 g/mol
LogP14.87
Rot. Bonds9

About 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile

2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile (PubChem CID 126734493) has the molecular formula C62H36N8 and a molecular weight of 893.03 g/mol. Its IUPAC name is 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile
PubChem CID126734493
Molecular FormulaC62H36N8
Molecular Weight893.03 g/mol
Exact Mass892.31
IUPAC Name2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2)c(C#N)cc1-c1ccc(-c2cc(-c3ccccc3C#N)nc(-c3ccccc3C#N)n2)cc1
InChIInChI=1S/C62H36N8/c63-37-44-13-7-9-19-52(44)59-36-58(67-62(68-59)53-20-10-8-14-45(53)38-64)43-25-23-41(24-26-43)55-33-47(40-66)56(34-46(55)39-65)42-27-29-50(30-28-42)70-60-22-12-11-21-54(60)57-35-51(31-32-61(57)70)69(48-15-3-1-4-16-48)49-17-5-2-6-18-49/h1-36H
InChIKeyXDKGCBZWTMYRIH-UHFFFAOYSA-N
XLogP14.87
TPSA129.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.03
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[4-[4-[4-[3-(4-cyano-N-(4-cyanophenyl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]-2-(2-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126734495
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3-(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 126735099
5-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-2-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 126734812
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
CID 126734829
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734753
2-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734719
2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 126734798
9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-2,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 126730586
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-(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
5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 126730302

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile (CID 126734493) is 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile is N#Cc1cc(-c2ccc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2)c(C#N)cc1-c1ccc(-c2cc(-c3ccccc3C#N)nc(-c3ccccc3C#N)n2)cc1.
What is the InChIKey of 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile?
The InChIKey is XDKGCBZWTMYRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N8/c63-37-44-13-7-9-19-52(44)59-36-58(67-62(68-59)53-20-10-8-14-45(53)38-64)43-25-23-41(24-26-43)55-33-47(40-66)56(34-46(55)39-65)42-27-29-50(30-28-42)70-60-22-12-11-21-54(60)57-35-51(31-32-61(57)70)69(48-15-3-1-4-16-48)49-17-5-2-6-18-49/h1-36H.
What are the key properties of 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile?
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile has a molecular weight of 893.03 g/mol, XLogP of 14.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 126734493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).