8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine

C35H38N3+ — CID 123143746

IUPAC8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine
SMILESCc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]1C)-c1cnccc1C2(C)C
InChIInChI=1S/C35H38N3/c1-21(2)24-12-11-13-25(22(3)4)33(24)38-32-15-10-9-14-31(32)37(8)34(38)26-19-27-28-20-36-17-16-29(28)35(6,7)30(27)18-23(26)5/h9-22H,1-8H3/q+1
InChIKeyFEBWNFNWWUGCQG-UHFFFAOYSA-N
MW500.71 g/mol
LogP8.38
Rot. Bonds4

About 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine

8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine (PubChem CID 123143746) has the molecular formula C35H38N3+ and a molecular weight of 500.71 g/mol. Its IUPAC name is 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine.

Molecular Properties

Compound Name8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine
PubChem CID123143746
Molecular FormulaC35H38N3+
Molecular Weight500.71 g/mol
Exact Mass500.31
IUPAC Name8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine
SMILESCc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]1C)-c1cnccc1C2(C)C
InChIInChI=1S/C35H38N3/c1-21(2)24-12-11-13-25(22(3)4)33(24)38-32-15-10-9-14-31(32)37(8)34(38)26-19-27-28-20-36-17-16-29(28)35(6,7)30(27)18-23(26)5/h9-22H,1-8H3/q+1
InChIKeyFEBWNFNWWUGCQG-UHFFFAOYSA-N
XLogP8.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium
CID 140847321
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847194
7'-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2',6'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];7-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,6,9,9-tetramethylindeno[2,1-b]pyridine;6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,7,9-trimethyl-9-(trideuteriomethyl)indeno[2,1-b]pyridine;2,7,9,9-tetramethyl-8-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)indeno[2,1-b]pyridine
CID 159997927
1-[2,6-di(propan-2-yl)phenyl]-2-(4-isocyano-1-methylnaphthalen-2-yl)-3-methylbenzimidazol-3-ium
CID 169300916
6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464347
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]benzimidazol-1-ium
CID 158504718
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 158080256
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(1-methylpyrrol-2-yl)benzimidazol-3-ium
CID 140884129
1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium
CID 140847283

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine?
The IUPAC name of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine (CID 123143746) is 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine.
What is the SMILES notation for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine?
The canonical SMILES for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine is Cc1cc2c(cc1-c1n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]1C)-c1cnccc1C2(C)C.
What is the InChIKey of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine?
The InChIKey is FEBWNFNWWUGCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N3/c1-21(2)24-12-11-13-25(22(3)4)33(24)38-32-15-10-9-14-31(32)37(8)34(38)26-19-27-28-20-36-17-16-29(28)35(6,7)30(27)18-23(26)5/h9-22H,1-8H3/q+1.
What are the key properties of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine?
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine has a molecular weight of 500.71 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine is sourced from PubChem (CID 123143746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).