7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one

C42H32N2O — CID 91160153

IUPAC7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one
SMILESCC(C)(C)c1ccc2c(c1)nc1n2C(=O)c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-1
InChIInChI=1S/C42H32N2O/c1-42(2,3)31-24-25-33-32(26-31)43-40-38-36(29-20-12-6-13-21-29)34(27-16-8-4-9-17-27)35(28-18-10-5-11-19-28)37(30-22-14-7-15-23-30)39(38)41(45)44(33)40/h4-26H,1-3H3
InChIKeyINDRHBGVQVEICF-UHFFFAOYSA-N
MW580.73 g/mol
LogP10.67
Rot. Bonds4

About 7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one

7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one (PubChem CID 91160153) has the molecular formula C42H32N2O and a molecular weight of 580.73 g/mol. Its IUPAC name is 7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one.

Molecular Properties

Compound Name7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one
PubChem CID91160153
Molecular FormulaC42H32N2O
Molecular Weight580.73 g/mol
Exact Mass580.25
IUPAC Name7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one
SMILESCC(C)(C)c1ccc2c(c1)nc1n2C(=O)c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-1
InChIInChI=1S/C42H32N2O/c1-42(2,3)31-24-25-33-32(26-31)43-40-38-36(29-20-12-6-13-21-29)34(27-16-8-4-9-17-27)35(28-18-10-5-11-19-28)37(30-22-14-7-15-23-30)39(38)41(45)44(33)40/h4-26H,1-3H3
InChIKeyINDRHBGVQVEICF-UHFFFAOYSA-N
XLogP10.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methoxyethane;1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one
CID 54246680
7-phenylisoindolo[2,3-a]benzimidazol-11-one
CID 23881857
3,6-ditert-butyl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole
CID 102188971
5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one
CID 160693143
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole
CID 155244081
9-[4-[2-[3-[1-[4-[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]benzimidazol-2-yl]phenyl]benzimidazol-1-yl]phenyl]-3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazole
CID 153452165
2-phenyl-1-propyl-5-(trifluoromethyl)benzimidazole
CID 46310703
CID 174005103
CID 174005103
6-tert-butyl-1-methyl-2,3-diphenylquinolin-4-one
CID 166440021
3-hydroxy-6,7-dimethyl-2-phenylpyrrolo[1,2-a]benzimidazol-1-one
CID 110273804
2,7-ditert-butyl-10-(4-phenylphenyl)acridin-9-one
CID 176670415

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one?
The IUPAC name of 7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one (CID 91160153) is 7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one.
What is the SMILES notation for 7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one?
The canonical SMILES for 7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one is CC(C)(C)c1ccc2c(c1)nc1n2C(=O)c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-1.
What is the InChIKey of 7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one?
The InChIKey is INDRHBGVQVEICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N2O/c1-42(2,3)31-24-25-33-32(26-31)43-40-38-36(29-20-12-6-13-21-29)34(27-16-8-4-9-17-27)35(28-18-10-5-11-19-28)37(30-22-14-7-15-23-30)39(38)41(45)44(33)40/h4-26H,1-3H3.
What are the key properties of 7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one?
7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one has a molecular weight of 580.73 g/mol, XLogP of 10.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one is sourced from PubChem (CID 91160153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).