3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile

C45H41N3 — CID 163851325

IUPAC3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1c(n2-c2cccc(-c3cc(C#N)cc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)c3)c2)C=CCC1
InChIInChI=1S/C45H41N3/c1-44(2,3)32-18-20-42-38(26-32)36-14-7-9-16-40(36)47(42)34-13-11-12-30(24-34)31-22-29(28-46)23-35(25-31)48-41-17-10-8-15-37(41)39-27-33(45(4,5)6)19-21-43(39)48/h8-13,15-27H,7,14H2,1-6H3
InChIKeyOUPAJPCEHOEPCR-UHFFFAOYSA-N
MW623.84 g/mol
LogP11.82
Rot. Bonds3

About 3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile

3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile (PubChem CID 163851325) has the molecular formula C45H41N3 and a molecular weight of 623.84 g/mol. Its IUPAC name is 3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
PubChem CID163851325
Molecular FormulaC45H41N3
Molecular Weight623.84 g/mol
Exact Mass623.33
IUPAC Name3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1c(n2-c2cccc(-c3cc(C#N)cc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)c3)c2)C=CCC1
InChIInChI=1S/C45H41N3/c1-44(2,3)32-18-20-42-38(26-32)36-14-7-9-16-40(36)47(42)34-13-11-12-30(24-34)31-22-29(28-46)23-35(25-31)48-41-17-10-8-15-37(41)39-27-33(45(4,5)6)19-21-43(39)48/h8-13,15-27H,7,14H2,1-6H3
InChIKeyOUPAJPCEHOEPCR-UHFFFAOYSA-N
XLogP11.82
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[9-[4-(4-phenylphenyl)phenyl]-5,6-dihydrocarbazol-3-yl]carbazol-9-yl]benzonitrile
CID 163484812
5,11-bis(3-phenylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 123303994
3,5-bis(3,4-dihydrocarbazol-9-yl)benzonitrile
CID 174292944
6-tert-butyl-9-phenyl-3,4-dihydrocarbazole
CID 134351479
4-carbazol-9-yl-5-[2-[3-(6-cyano-3,4-dihydrocarbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 155086566
4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
CID 167280735
2-(6-carbazol-9-yl-3,4-dihydrocarbazol-9-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 170372272
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
2,5-diphenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-[3-(9-phenyl-5,6-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 163897898
6-[3-(4-methylphenyl)phenyl]-9-(3-phenylphenyl)-3,4-dihydrocarbazole
CID 144639948
3-tert-butyl-9-[3-[3-(3-tert-butyl-3-methyl-4H-carbazol-9-yl)phenyl]phenyl]carbazole
CID 123897141
3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 140852986

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile (CID 163851325) is 3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile is CC(C)(C)c1ccc2c(c1)c1c(n2-c2cccc(-c3cc(C#N)cc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)c3)c2)C=CCC1.
What is the InChIKey of 3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is OUPAJPCEHOEPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N3/c1-44(2,3)32-18-20-42-38(26-32)36-14-7-9-16-40(36)47(42)34-13-11-12-30(24-34)31-22-29(28-46)23-35(25-31)48-41-17-10-8-15-37(41)39-27-33(45(4,5)6)19-21-43(39)48/h8-13,15-27H,7,14H2,1-6H3.
What are the key properties of 3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile?
3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 623.84 g/mol, XLogP of 11.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 163851325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).