4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile

C53H37N5 — CID 166759116

IUPAC4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccccc2)nc(-c2ccccc2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1ccc(C#N)c(C#N)c1
InChIInChI=1S/C53H37N5/c1-32-15-21-45-41(25-32)42-26-33(2)16-22-46(42)57(45)52-49(38-19-20-39(30-54)40(29-38)31-55)53(51(37-13-9-6-10-14-37)56-50(52)36-11-7-5-8-12-36)58-47-23-17-34(3)27-43(47)44-28-35(4)18-24-48(44)58/h5-29H,1-4H3
InChIKeySNHRFTKRRRCHAK-UHFFFAOYSA-N
MW743.91 g/mol
LogP13.25
Rot. Bonds5

About 4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile

4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile (PubChem CID 166759116) has the molecular formula C53H37N5 and a molecular weight of 743.91 g/mol. Its IUPAC name is 4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile
PubChem CID166759116
Molecular FormulaC53H37N5
Molecular Weight743.91 g/mol
Exact Mass743.30
IUPAC Name4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccccc2)nc(-c2ccccc2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1ccc(C#N)c(C#N)c1
InChIInChI=1S/C53H37N5/c1-32-15-21-45-41(25-32)42-26-33(2)16-22-46(42)57(45)52-49(38-19-20-39(30-54)40(29-38)31-55)53(51(37-13-9-6-10-14-37)56-50(52)36-11-7-5-8-12-36)58-47-23-17-34(3)27-43(47)44-28-35(4)18-24-48(44)58/h5-29H,1-4H3
InChIKeySNHRFTKRRRCHAK-UHFFFAOYSA-N
XLogP13.25
TPSA70.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.91
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3,5-bis[2-(3-methylcarbazol-9-yl)phenyl]-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759184
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 152950452
4-[3,5-bis[2-(3,6-dimethylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759106
4-[2,6-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5,6-tetra(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5,6-tetrakis(3-methylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 160901991
3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146511875
3,6-dimethyl-9-[2,4,5-tris(3,6-dimethylcarbazol-9-yl)-3-(2,6-dimethyl-4-pyridinyl)-6-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole
CID 151484643
4-[2,3-bis(3-methylcarbazol-9-yl)phenyl]-2-phenylbenzonitrile
CID 156678684
5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
CID 170670810
5-[3,5-bis[3,5-dicyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]-2,4,6-triphenylphenyl]-2-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 155030513
3,6-dimethyl-9-[2,4,5-tris(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]carbazole
CID 151121692
2,6-di(carbazol-9-yl)-4-phenylpyridine-3,5-dicarbonitrile;2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile;2,4,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 159171275

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile (CID 166759116) is 4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccccc2)nc(-c2ccccc2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile?
The InChIKey is SNHRFTKRRRCHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N5/c1-32-15-21-45-41(25-32)42-26-33(2)16-22-46(42)57(45)52-49(38-19-20-39(30-54)40(29-38)31-55)53(51(37-13-9-6-10-14-37)56-50(52)36-11-7-5-8-12-36)58-47-23-17-34(3)27-43(47)44-28-35(4)18-24-48(44)58/h5-29H,1-4H3.
What are the key properties of 4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile?
4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile has a molecular weight of 743.91 g/mol, XLogP of 13.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 166759116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).