6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline

C34H30FN2O+ — CID 166038262

IUPAC6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCCC5)cc4)c(F)c4cccnc4c32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H30FN2O/c1-21-13-18-25-30-32-26(11-8-19-36-32)31(35)29(24-16-14-23(15-17-24)22-9-4-3-5-10-22)34(30)38-33(25)28(21)27-12-6-7-20-37(27)2/h6-8,11-20,22H,3-5,9-10H2,1-2H3/q+1
InChIKeyXLRSMJIECQVZMC-UHFFFAOYSA-N
MW501.63 g/mol
LogP8.79
Rot. Bonds3

About 6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline

6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline (PubChem CID 166038262) has the molecular formula C34H30FN2O+ and a molecular weight of 501.63 g/mol. Its IUPAC name is 6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline.

Molecular Properties

Compound Name6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
PubChem CID166038262
Molecular FormulaC34H30FN2O+
Molecular Weight501.63 g/mol
Exact Mass501.23
IUPAC Name6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCCC5)cc4)c(F)c4cccnc4c32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H30FN2O/c1-21-13-18-25-30-32-26(11-8-19-36-32)31(35)29(24-16-14-23(15-17-24)22-9-4-3-5-10-22)34(30)38-33(25)28(21)27-12-6-7-20-37(27)2/h6-8,11-20,22H,3-5,9-10H2,1-2H3/q+1
InChIKeyXLRSMJIECQVZMC-UHFFFAOYSA-N
XLogP8.79
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 58.79
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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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline?
The IUPAC name of 6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline (CID 166038262) is 6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline.
What is the SMILES notation for 6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline?
The canonical SMILES for 6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline is Cc1ccc2c(oc3c(-c4ccc(C5CCCCC5)cc4)c(F)c4cccnc4c32)c1-c1cccc[n+]1C.
What is the InChIKey of 6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline?
The InChIKey is XLRSMJIECQVZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN2O/c1-21-13-18-25-30-32-26(11-8-19-36-32)31(35)29(24-16-14-23(15-17-24)22-9-4-3-5-10-22)34(30)38-33(25)28(21)27-12-6-7-20-37(27)2/h6-8,11-20,22H,3-5,9-10H2,1-2H3/q+1.
What are the key properties of 6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline?
6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline has a molecular weight of 501.63 g/mol, XLogP of 8.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexylphenyl)-5-fluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline is sourced from PubChem (CID 166038262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).