7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine

C34H25FN3O+ — CID 153464645

IUPAC7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc[n+]1C)oc1nc(F)ccc12
InChIInChI=1S/C34H25FN3O/c1-22-20-29-27-16-17-31(35)36-33(27)39-30(29)21-28(22)34-37(2)18-19-38(34)32-25(23-10-5-3-6-11-23)14-9-15-26(32)24-12-7-4-8-13-24/h3-21H,1-2H3/q+1
InChIKeySWYCEZSCSPUGIY-UHFFFAOYSA-N
MW510.59 g/mol
LogP8.04
Rot. Bonds4

About 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine

7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464645) has the molecular formula C34H25FN3O+ and a molecular weight of 510.59 g/mol. Its IUPAC name is 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID153464645
Molecular FormulaC34H25FN3O+
Molecular Weight510.59 g/mol
Exact Mass510.20
IUPAC Name7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc[n+]1C)oc1nc(F)ccc12
InChIInChI=1S/C34H25FN3O/c1-22-20-29-27-16-17-31(35)36-33(27)39-30(29)21-28(22)34-37(2)18-19-38(34)32-25(23-10-5-3-6-11-23)14-9-15-26(32)24-12-7-4-8-13-24/h3-21H,1-2H3/q+1
InChIKeySWYCEZSCSPUGIY-UHFFFAOYSA-N
XLogP8.04
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

US10676479, Example 67
CID 139346297
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CID 168286475
3-[3-(1-Benzofuran-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
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CID 177376547
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CID 9847240
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CID 9978542
4-[Amino-[7-(3-fluorophenyl)-5-pyridin-3-yl-1-benzofuran-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
CID 10413604
6-(4-fluorophenoxy)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
CID 18993190
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Frequently Asked Questions

What is the IUPAC name of 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine (CID 153464645) is 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine is Cc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc[n+]1C)oc1nc(F)ccc12.
What is the InChIKey of 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is SWYCEZSCSPUGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN3O/c1-22-20-29-27-16-17-31(35)36-33(27)39-30(29)21-28(22)34-37(2)18-19-38(34)32-25(23-10-5-3-6-11-23)14-9-15-26(32)24-12-7-4-8-13-24/h3-21H,1-2H3/q+1.
What are the key properties of 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine?
7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 510.59 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-6-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).