6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine

C31H29N3O — CID 129021173

IUPAC6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine
SMILESCc1nccc2oc3c(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)cccc3c12
InChIInChI=1S/C31H29N3O/c1-18(2)21-10-8-11-22(19(3)4)29(21)34-26-15-7-6-14-25(26)33-31(34)24-13-9-12-23-28-20(5)32-17-16-27(28)35-30(23)24/h6-19H,1-5H3
InChIKeyJLMCAAHXUDNMBB-UHFFFAOYSA-N
MW459.59 g/mol
LogP8.54
Rot. Bonds4

About 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine

6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine (PubChem CID 129021173) has the molecular formula C31H29N3O and a molecular weight of 459.59 g/mol. Its IUPAC name is 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine
PubChem CID129021173
Molecular FormulaC31H29N3O
Molecular Weight459.59 g/mol
Exact Mass459.23
IUPAC Name6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine
SMILESCc1nccc2oc3c(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)cccc3c12
InChIInChI=1S/C31H29N3O/c1-18(2)21-10-8-11-22(19(3)4)29(21)34-26-15-7-6-14-25(26)33-31(34)24-13-9-12-23-28-20(5)32-17-16-27(28)35-30(23)24/h6-19H,1-5H3
InChIKeyJLMCAAHXUDNMBB-UHFFFAOYSA-N
XLogP8.54
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine (CID 129021173) is 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine is Cc1nccc2oc3c(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)cccc3c12.
What is the InChIKey of 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine?
The InChIKey is JLMCAAHXUDNMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O/c1-18(2)21-10-8-11-22(19(3)4)29(21)34-26-15-7-6-14-25(26)33-31(34)24-13-9-12-23-28-20(5)32-17-16-27(28)35-30(23)24/h6-19H,1-5H3.
What are the key properties of 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine?
6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine has a molecular weight of 459.59 g/mol, XLogP of 8.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1-methyl-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 129021173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).