5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile

C54H60N4 — CID 139550446

IUPAC5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C1CCCCC1
InChIInChI=1S/C54H60N4/c1-51(2,3)36-18-22-44-40(27-36)41-28-37(52(4,5)6)19-23-45(41)57(44)49-34(31-55)26-35(32-56)50(48(49)33-16-14-13-15-17-33)58-46-24-20-38(53(7,8)9)29-42(46)43-30-39(54(10,11)12)21-25-47(43)58/h18-30,33H,13-17H2,1-12H3
InChIKeyVKDUWHPUVJDVJT-UHFFFAOYSA-N
MW765.10 g/mol
LogP14.86
Rot. Bonds3

About 5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile

5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile (PubChem CID 139550446) has the molecular formula C54H60N4 and a molecular weight of 765.10 g/mol. Its IUPAC name is 5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile
PubChem CID139550446
Molecular FormulaC54H60N4
Molecular Weight765.10 g/mol
Exact Mass764.48
IUPAC Name5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C1CCCCC1
InChIInChI=1S/C54H60N4/c1-51(2,3)36-18-22-44-40(27-36)41-28-37(52(4,5)6)19-23-45(41)57(44)49-34(31-55)26-35(32-56)50(48(49)33-16-14-13-15-17-33)58-46-24-20-38(53(7,8)9)29-42(46)43-30-39(54(10,11)12)21-25-47(43)58/h18-30,33H,13-17H2,1-12H3
InChIKeyVKDUWHPUVJDVJT-UHFFFAOYSA-N
XLogP14.86
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.10
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 139549970
5-cyclohexyl-4,6-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzene-1,3-dicarbonitrile
CID 139549952
4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 140705058
2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 150303541
4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile
CID 139553206
5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 139550443
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
CID 168845296
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile
CID 121407193
5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 166806875

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile (CID 139550446) is 5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The InChIKey is VKDUWHPUVJDVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N4/c1-51(2,3)36-18-22-44-40(27-36)41-28-37(52(4,5)6)19-23-45(41)57(44)49-34(31-55)26-35(32-56)50(48(49)33-16-14-13-15-17-33)58-46-24-20-38(53(7,8)9)29-42(46)43-30-39(54(10,11)12)21-25-47(43)58/h18-30,33H,13-17H2,1-12H3.
What are the key properties of 5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile has a molecular weight of 765.10 g/mol, XLogP of 14.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139550446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).