4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile

C60H54N4 — CID 139553206

IUPAC4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccc(C#N)cc2)c(C2CCCCC2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C2CCCCC2)c1-c1ccc(C#N)cc1
InChIInChI=1S/C60H54N4/c1-37-15-27-51-47(31-37)48-32-38(2)16-28-52(48)63(51)59-55(43-11-7-5-8-12-43)57(45-23-19-41(35-61)20-24-45)60(64-53-29-17-39(3)33-49(53)50-34-40(4)18-30-54(50)64)58(46-25-21-42(36-62)22-26-46)56(59)44-13-9-6-10-14-44/h15-34,43-44H,5-14H2,1-4H3
InChIKeyLRHWSIPJHRYZSP-UHFFFAOYSA-N
MW831.12 g/mol
LogP16.29
Rot. Bonds6

About 4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile

4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 139553206) has the molecular formula C60H54N4 and a molecular weight of 831.12 g/mol. Its IUPAC name is 4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID139553206
Molecular FormulaC60H54N4
Molecular Weight831.12 g/mol
Exact Mass830.43
IUPAC Name4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccc(C#N)cc2)c(C2CCCCC2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C2CCCCC2)c1-c1ccc(C#N)cc1
InChIInChI=1S/C60H54N4/c1-37-15-27-51-47(31-37)48-32-38(2)16-28-52(48)63(51)59-55(43-11-7-5-8-12-43)57(45-23-19-41(35-61)20-24-45)60(64-53-29-17-39(3)33-49(53)50-34-40(4)18-30-54(50)64)58(46-25-21-42(36-62)22-26-46)56(59)44-13-9-6-10-14-44/h15-34,43-44H,5-14H2,1-4H3
InChIKeyLRHWSIPJHRYZSP-UHFFFAOYSA-N
XLogP16.29
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.12
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-cyanophenyl)-2,5-dicyclohexyl-4,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 148640902
5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 139550446
cyclopentanol;4-methylbenzonitrile
CID 144616073
2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139441530
4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 138675036
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
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 155138269
4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
CID 168845296
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile
CID 166047050
4-(4,9,23,28-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)benzonitrile
CID 165023335

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile (CID 139553206) is 4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccc(C#N)cc2)c(C2CCCCC2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C2CCCCC2)c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is LRHWSIPJHRYZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54N4/c1-37-15-27-51-47(31-37)48-32-38(2)16-28-52(48)63(51)59-55(43-11-7-5-8-12-43)57(45-23-19-41(35-61)20-24-45)60(64-53-29-17-39(3)33-49(53)50-34-40(4)18-30-54(50)64)58(46-25-21-42(36-62)22-26-46)56(59)44-13-9-6-10-14-44/h15-34,43-44H,5-14H2,1-4H3.
What are the key properties of 4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile?
4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 831.12 g/mol, XLogP of 16.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 139553206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).