5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium

C27H18F2N3O+ — CID 91102091

IUPAC5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium
SMILESFc1cccc(-c2nc3cc[n+](Cc4ccc(-c5cc6ccccc6o5)cc4)cc3[nH]2)c1F
InChIInChI=1S/C27H17F2N3O/c28-21-6-3-5-20(26(21)29)27-30-22-12-13-32(16-23(22)31-27)15-17-8-10-18(11-9-17)25-14-19-4-1-2-7-24(19)33-25/h1-14,16H,15H2/p+1
InChIKeySLTADVOILXOWTR-UHFFFAOYSA-O
MW438.46 g/mol
LogP6.26
Rot. Bonds4

About 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium

5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium (PubChem CID 91102091) has the molecular formula C27H18F2N3O+ and a molecular weight of 438.46 g/mol. Its IUPAC name is 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium.

Molecular Properties

Compound Name5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium
PubChem CID91102091
Molecular FormulaC27H18F2N3O+
Molecular Weight438.46 g/mol
Exact Mass438.14
IUPAC Name5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium
SMILESFc1cccc(-c2nc3cc[n+](Cc4ccc(-c5cc6ccccc6o5)cc4)cc3[nH]2)c1F
InChIInChI=1S/C27H17F2N3O/c28-21-6-3-5-20(26(21)29)27-30-22-12-13-32(16-23(22)31-27)15-17-8-10-18(11-9-17)25-14-19-4-1-2-7-24(19)33-25/h1-14,16H,15H2/p+1
InChIKeySLTADVOILXOWTR-UHFFFAOYSA-O
XLogP6.26
TPSA45.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium?
The IUPAC name of 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium (CID 91102091) is 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium.
What is the SMILES notation for 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium?
The canonical SMILES for 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium is Fc1cccc(-c2nc3cc[n+](Cc4ccc(-c5cc6ccccc6o5)cc4)cc3[nH]2)c1F.
What is the InChIKey of 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium?
The InChIKey is SLTADVOILXOWTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H17F2N3O/c28-21-6-3-5-20(26(21)29)27-30-22-12-13-32(16-23(22)31-27)15-17-8-10-18(11-9-17)25-14-19-4-1-2-7-24(19)33-25/h1-14,16H,15H2/p+1.
What are the key properties of 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium?
5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium has a molecular weight of 438.46 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium is sourced from PubChem (CID 91102091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).