7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine

C32H32N3O+ — CID 158080257

IUPAC7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccccc1-c1n(-c2c(C(C)C)cc3c(oc4ncccc43)c2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C32H32N3O/c1-19(2)24-18-25-23-14-11-17-33-31(23)36-30(25)28(20(3)4)29(24)35-27-16-10-9-15-26(27)34(6)32(35)22-13-8-7-12-21(22)5/h7-20H,1-6H3/q+1
InChIKeyJOCAFLKJVJFBRD-UHFFFAOYSA-N
MW474.63 g/mol
LogP7.97
Rot. Bonds4

About 7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine

7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 158080257) has the molecular formula C32H32N3O+ and a molecular weight of 474.63 g/mol. Its IUPAC name is 7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID158080257
Molecular FormulaC32H32N3O+
Molecular Weight474.63 g/mol
Exact Mass474.25
IUPAC Name7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccccc1-c1n(-c2c(C(C)C)cc3c(oc4ncccc43)c2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C32H32N3O/c1-19(2)24-18-25-23-14-11-17-33-31(23)36-30(25)28(20(3)4)29(24)35-27-16-10-9-15-26(27)34(6)32(35)22-13-8-7-12-21(22)5/h7-20H,1-6H3/q+1
InChIKeyJOCAFLKJVJFBRD-UHFFFAOYSA-N
XLogP7.97
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322423
7-(2-phenylimidazol-1-yl)-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 86711088
trimethyl-[3-[3-methyl-2-(2-methyl-3-pyridinyl)benzimidazol-3-ium-1-yl]-2-trimethylsilyldibenzofuran-4-yl]silane
CID 140847277
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322340
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
2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161411809
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 129021274
1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322370
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823826

Frequently Asked Questions

What is the IUPAC name of 7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 158080257) is 7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccccc1-c1n(-c2c(C(C)C)cc3c(oc4ncccc43)c2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is JOCAFLKJVJFBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N3O/c1-19(2)24-18-25-23-14-11-17-33-31(23)36-30(25)28(20(3)4)29(24)35-27-16-10-9-15-26(27)34(6)32(35)22-13-8-7-12-21(22)5/h7-20H,1-6H3/q+1.
What are the key properties of 7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine?
7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 474.63 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158080257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).