2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium

C37H27FNO+ — CID 164849292

IUPAC2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C37H27FNO/c1-24-11-20-30-31-21-22-32(38)35(37(31)40-36(30)34(24)33-10-6-7-23-39(33)2)29-18-16-28(17-19-29)27-14-12-26(13-15-27)25-8-4-3-5-9-25/h3-23H,1-2H3/q+1
InChIKeyOZUHXKDQUYSTGE-UHFFFAOYSA-N
MW520.63 g/mol
LogP9.53
Rot. Bonds4

About 2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 164849292) has the molecular formula C37H27FNO+ and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID164849292
Molecular FormulaC37H27FNO+
Molecular Weight520.63 g/mol
Exact Mass520.21
IUPAC Name2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C37H27FNO/c1-24-11-20-30-31-21-22-32(38)35(37(31)40-36(30)34(24)33-10-6-7-23-39(33)2)29-18-16-28(17-19-29)27-14-12-26(13-15-27)25-8-4-3-5-9-25/h3-23H,1-2H3/q+1
InChIKeyOZUHXKDQUYSTGE-UHFFFAOYSA-N
XLogP9.53
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Naphthalenyl 1-((4-fluorophenyl)methyl)-1H-indole-3-carboxylate
CID 119025888
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
5-Dibenzofuran-2-yl-1-(2,6-difluoro-benzyl)-6-methyl-3-{2-[methyl-(2-pyridin-2-yl-ethyl)-amino]-ethyl}-1H-pyrimidine-2,4-dione
CID 11467328
4-(1-Benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide
CID 118730705
4-(1-Benzofuran-2-yl)-1-[(3,5-dimethylphenyl)methyl]pyridin-1-ium bromide
CID 118730817
N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]dibenzofuran-3-carboxamide
CID 134142008
N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]dibenzofuran-3-carboxamide
CID 134150726
2-[3-(3-Methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid
CID 164622687
2-N-Methyl-6-oxaellipticinium acetate
CID 10018975
5,11-Dimethyl[1]benzofuro[3,2-g]isoquinoline
CID 272112
US20240158379, Example 31
CID 135163579
Benzofuro[2,3-g]isoquinoline
CID 268021

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 164849292) is 2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is OZUHXKDQUYSTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27FNO/c1-24-11-20-30-31-21-22-32(38)35(37(31)40-36(30)34(24)33-10-6-7-23-39(33)2)29-18-16-28(17-19-29)27-14-12-26(13-15-27)25-8-4-3-5-9-25/h3-23H,1-2H3/q+1.
What are the key properties of 2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 520.63 g/mol, XLogP of 9.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-3-methyl-6-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 164849292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).