4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile

C39H35N3 — CID 145345165

IUPAC4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc2c3ccccc3n(-c3ccc(C#N)cc3)c12
InChIInChI=1S/C39H35N3/c1-38(2,3)26-16-20-34-31(22-26)32-23-27(39(4,5)6)17-21-35(32)42(34)36-13-9-11-30-29-10-7-8-12-33(29)41(37(30)36)28-18-14-25(24-40)15-19-28/h7-23H,1-6H3
InChIKeyWXWIZENIPCLPAM-UHFFFAOYSA-N
MW545.73 g/mol
LogP10.35
Rot. Bonds2

About 4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile

4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile (PubChem CID 145345165) has the molecular formula C39H35N3 and a molecular weight of 545.73 g/mol. Its IUPAC name is 4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile
PubChem CID145345165
Molecular FormulaC39H35N3
Molecular Weight545.73 g/mol
Exact Mass545.28
IUPAC Name4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc2c3ccccc3n(-c3ccc(C#N)cc3)c12
InChIInChI=1S/C39H35N3/c1-38(2,3)26-16-20-34-31(22-26)32-23-27(39(4,5)6)17-21-35(32)42(34)36-13-9-11-30-29-10-7-8-12-33(29)41(37(30)36)28-18-14-25(24-40)15-19-28/h7-23H,1-6H3
InChIKeyWXWIZENIPCLPAM-UHFFFAOYSA-N
XLogP10.35
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[9-(9-phenylcarbazol-3-yl)carbazol-1-yl]carbazole-3,6-dicarbonitrile
CID 145345259
8-carbazol-9-yl-9-[4-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 154958597
8-carbazol-9-yl-9-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 154958159
9-[4-[4-(1-carbazol-9-ylcarbazol-9-yl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 148765644
5-(1-carbazol-9-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 145345087
4-[12-(4-cyanophenyl)indolo[2,3-a]carbazol-11-yl]benzonitrile
CID 145345159
9-[3-[4-(1-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile
CID 146939087
9-(4-cyanophenyl)-8-[9-(2-cyanophenyl)carbazol-1-yl]carbazole-3-carbonitrile
CID 139351913
4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
CID 168845296
9-[3-[3-(1-carbazol-9-ylcarbazol-9-yl)-5-cyanophenyl]-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958994
4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 59399298
8-carbazol-9-yl-9-[4-[3-cyano-4-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-2-carbonitrile
CID 154958974

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile (CID 145345165) is 4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc2c3ccccc3n(-c3ccc(C#N)cc3)c12.
What is the InChIKey of 4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile?
The InChIKey is WXWIZENIPCLPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3/c1-38(2,3)26-16-20-34-31(22-26)32-23-27(39(4,5)6)17-21-35(32)42(34)36-13-9-11-30-29-10-7-8-12-33(29)41(37(30)36)28-18-14-25(24-40)15-19-28/h7-23H,1-6H3.
What are the key properties of 4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile?
4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile has a molecular weight of 545.73 g/mol, XLogP of 10.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 145345165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).