5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile

C40H34N4 — CID 139550443

IUPAC5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)cc(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C(C)(C)C
InChIInChI=1S/C40H34N4/c1-23-8-12-33-29(16-23)30-17-24(2)9-13-34(30)43(33)38-27(21-41)20-28(22-42)39(37(38)40(5,6)7)44-35-14-10-25(3)18-31(35)32-19-26(4)11-15-36(32)44/h8-20H,1-7H3
InChIKeyOOGFMTFGZNWPSQ-UHFFFAOYSA-N
MW570.74 g/mol
LogP10.16
Rot. Bonds2

About 5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile

5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile (PubChem CID 139550443) has the molecular formula C40H34N4 and a molecular weight of 570.74 g/mol. Its IUPAC name is 5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
PubChem CID139550443
Molecular FormulaC40H34N4
Molecular Weight570.74 g/mol
Exact Mass570.28
IUPAC Name5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)cc(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C(C)(C)C
InChIInChI=1S/C40H34N4/c1-23-8-12-33-29(16-23)30-17-24(2)9-13-34(30)43(33)38-27(21-41)20-28(22-42)39(37(38)40(5,6)7)44-35-14-10-25(3)18-31(35)32-19-26(4)11-15-36(32)44/h8-20H,1-7H3
InChIKeyOOGFMTFGZNWPSQ-UHFFFAOYSA-N
XLogP10.16
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 175004217
4-tert-butyl-6-methylquinoline-3-carbonitrile
CID 105482297
5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 139550446
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 140705058
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)benzene-1,4-dicarbonitrile
CID 166047050
4-[3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-diphenyl-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759116
9-[3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)phenyl]-3-tert-butyl-6-methylcarbazole
CID 59399788
5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
CID 170670810
2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 150303541
4-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 160559431
4-(3,6-dimethylcarbazol-9-yl)-2,5-bis[2-(2-fluorophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 163715571

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile (CID 139550443) is 5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)cc(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The InChIKey is OOGFMTFGZNWPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4/c1-23-8-12-33-29(16-23)30-17-24(2)9-13-34(30)43(33)38-27(21-41)20-28(22-42)39(37(38)40(5,6)7)44-35-14-10-25(3)18-31(35)32-19-26(4)11-15-36(32)44/h8-20H,1-7H3.
What are the key properties of 5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile has a molecular weight of 570.74 g/mol, XLogP of 10.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139550443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).