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

C60H40N6 — CID 163851529

IUPAC2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2)cc(C#N)c1-c1ccc(C2=CC(c3ccccc3)=NC(c3ccccc3)N2)cc1
InChIInChI=1S/C60H40N6/c61-39-47-35-46(36-48(40-62)59(47)44-27-25-43(26-28-44)56-38-55(42-15-5-1-6-16-42)63-60(64-56)45-17-7-2-8-18-45)41-29-31-51(32-30-41)66-57-24-14-13-23-53(57)54-37-52(33-34-58(54)66)65(49-19-9-3-10-20-49)50-21-11-4-12-22-50/h1-38,60,64H
InChIKeyOUTHOXGLKGJWPS-UHFFFAOYSA-N
MW845.02 g/mol
LogP14.46
Rot. Bonds9

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

2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 163851529) has the molecular formula C60H40N6 and a molecular weight of 845.02 g/mol. Its IUPAC name is 2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
PubChem CID163851529
Molecular FormulaC60H40N6
Molecular Weight845.02 g/mol
Exact Mass844.33
IUPAC Name2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2)cc(C#N)c1-c1ccc(C2=CC(c3ccccc3)=NC(c3ccccc3)N2)cc1
InChIInChI=1S/C60H40N6/c61-39-47-35-46(36-48(40-62)59(47)44-27-25-43(26-28-44)56-38-55(42-15-5-1-6-16-42)63-60(64-56)45-17-7-2-8-18-45)41-29-31-51(32-30-41)66-57-24-14-13-23-53(57)54-37-52(33-34-58(54)66)65(49-19-9-3-10-20-49)50-21-11-4-12-22-50/h1-38,60,64H
InChIKeyOUTHOXGLKGJWPS-UHFFFAOYSA-N
XLogP14.46
TPSA80.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.02
LogP ≤ 514.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
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
N-(4-carbazol-9-ylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 129061469
6-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-2,3-diphenylfuro[3,2-c]carbazole
CID 118228142
6-carbazol-9-yl-9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-2,6-diphenylphenyl]-2-phenylcarbazole
CID 164968420
N,9-diphenyl-N-[9-[4-[4-[4-[3-(N-(9-phenylcarbazol-3-yl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazol-3-amine
CID 172537472
N-[9-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazol-3-yl]-N,9-diphenylcarbazol-3-amine
CID 172537557
N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;1-N,1-N,4-N-triphenyl-4-N-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 159618005
4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725
N-(4-methylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 153303724

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile (CID 163851529) is 2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(-c2ccc(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2)cc(C#N)c1-c1ccc(C2=CC(c3ccccc3)=NC(c3ccccc3)N2)cc1.
What is the InChIKey of 2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is OUTHOXGLKGJWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N6/c61-39-47-35-46(36-48(40-62)59(47)44-27-25-43(26-28-44)56-38-55(42-15-5-1-6-16-42)63-60(64-56)45-17-7-2-8-18-45)41-29-31-51(32-30-41)66-57-24-14-13-23-53(57)54-37-52(33-34-58(54)66)65(49-19-9-3-10-20-49)50-21-11-4-12-22-50/h1-38,60,64H.
What are the key properties of 2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 845.02 g/mol, XLogP of 14.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 163851529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).