3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile

C60H47N3 — CID 163982415

IUPAC3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C)c(-c2ccccc2-c2ccccc2)c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1ccccc1C1=CCCC=C1
InChIInChI=1S/C60H47N3/c1-37-24-28-53-48(32-37)49-33-38(2)25-29-54(49)62(53)59-41(5)57(46-22-14-12-20-44(46)42-16-8-6-9-17-42)52(36-61)60(58(59)47-23-15-13-21-45(47)43-18-10-7-11-19-43)63-55-30-26-39(3)34-50(55)51-35-40(4)27-31-56(51)63/h6,8-10,12-35H,7,11H2,1-5H3
InChIKeySZOYFUGJNXEURS-UHFFFAOYSA-N
MW810.06 g/mol
LogP16.03
Rot. Bonds6

About 3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile

3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile (PubChem CID 163982415) has the molecular formula C60H47N3 and a molecular weight of 810.06 g/mol. Its IUPAC name is 3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile.

Molecular Properties

Compound Name3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile
PubChem CID163982415
Molecular FormulaC60H47N3
Molecular Weight810.06 g/mol
Exact Mass809.38
IUPAC Name3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C)c(-c2ccccc2-c2ccccc2)c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1ccccc1C1=CCCC=C1
InChIInChI=1S/C60H47N3/c1-37-24-28-53-48(32-37)49-33-38(2)25-29-54(49)62(53)59-41(5)57(46-22-14-12-20-44(46)42-16-8-6-9-17-42)52(36-61)60(58(59)47-23-15-13-21-45(47)43-18-10-7-11-19-43)63-55-30-26-39(3)34-50(55)51-35-40(4)27-31-56(51)63/h6,8-10,12-35H,7,11H2,1-5H3
InChIKeySZOYFUGJNXEURS-UHFFFAOYSA-N
XLogP16.03
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.06
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,6-bis(3,6-dimethylcarbazol-9-yl)-3,5-diphenyl-4-(N-phenylanilino)benzonitrile
CID 137369299
1-cyclohexa-1,5-dien-1-yl-2-methyl-3-phenylbenzene
CID 144787270
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 152950452
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139383067
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile
CID 166047050
4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 163715571
2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
CID 147058731
9-[2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole
CID 177276855
9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole
CID 177276905
2-[4-[10-(2-cyclohexa-1,5-dien-1-ylphenyl)-9-(2-phenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 166907609
3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile
CID 163831396

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile?
The IUPAC name of 3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile (CID 163982415) is 3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile.
What is the SMILES notation for 3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile?
The canonical SMILES for 3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C)c(-c2ccccc2-c2ccccc2)c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1ccccc1C1=CCCC=C1.
What is the InChIKey of 3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile?
The InChIKey is SZOYFUGJNXEURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47N3/c1-37-24-28-53-48(32-37)49-33-38(2)25-29-54(49)62(53)59-41(5)57(46-22-14-12-20-44(46)42-16-8-6-9-17-42)52(36-61)60(58(59)47-23-15-13-21-45(47)43-18-10-7-11-19-43)63-55-30-26-39(3)34-50(55)51-35-40(4)27-31-56(51)63/h6,8-10,12-35H,7,11H2,1-5H3.
What are the key properties of 3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile?
3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile has a molecular weight of 810.06 g/mol, XLogP of 16.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexa-1,5-dien-1-ylphenyl)-2,4-bis(3,6-dimethylcarbazol-9-yl)-5-methyl-6-(2-phenylphenyl)benzonitrile is sourced from PubChem (CID 163982415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).