2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C34H30FN2O+ — CID 164849663

IUPAC2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(-c4ccc(-c5cccc(C(C)(C)C)c5)cc4)c(F)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H30FN2O/c1-21-12-17-26-27-20-28(35)31(36-33(27)38-32(26)30(21)29-11-6-7-18-37(29)5)23-15-13-22(14-16-23)24-9-8-10-25(19-24)34(2,3)4/h6-20H,1-5H3/q+1
InChIKeyFXQJXPHCQONDRR-UHFFFAOYSA-N
MW501.63 g/mol
LogP8.55
Rot. Bonds3

About 2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 164849663) has the molecular formula C34H30FN2O+ and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID164849663
Molecular FormulaC34H30FN2O+
Molecular Weight501.63 g/mol
Exact Mass501.23
IUPAC Name2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(-c4ccc(-c5cccc(C(C)(C)C)c5)cc4)c(F)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H30FN2O/c1-21-12-17-26-27-20-28(35)31(36-33(27)38-32(26)30(21)29-11-6-7-18-37(29)5)23-15-13-22(14-16-23)24-9-8-10-25(19-24)34(2,3)4/h6-20H,1-5H3/q+1
InChIKeyFXQJXPHCQONDRR-UHFFFAOYSA-N
XLogP8.55
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 ≤ 58.55
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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Related Compounds

2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849314
2-[7-fluoro-3-methyl-6-[3-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038397
3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 164849945
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-phenyl-[1]benzofuro[2,3-b]pyridine
CID 164798137
2-[7-fluoro-3-methyl-6-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849664
2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123159952
2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 169282941
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
20-methyl-21-(1-methylpyridin-1-ium-2-yl)-23-oxa-25-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 171051736
7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 164797464
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 164849663) is 2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(-c4ccc(-c5cccc(C(C)(C)C)c5)cc4)c(F)cc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is FXQJXPHCQONDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN2O/c1-21-12-17-26-27-20-28(35)31(36-33(27)38-32(26)30(21)29-11-6-7-18-37(29)5)23-15-13-22(14-16-23)24-9-8-10-25(19-24)34(2,3)4/h6-20H,1-5H3/q+1.
What are the key properties of 2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 501.63 g/mol, XLogP of 8.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 164849663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).