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

C38H29FNO+ — CID 164849267

IUPAC2-[7-fluoro-3-methyl-6-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc(-c2ccc(-c3ccc(-c4c(F)ccc5c4oc4c(-c6cccc[n+]6C)c(C)ccc45)cc3)cc2)cc1
InChIInChI=1S/C38H29FNO/c1-24-7-10-26(11-8-24)27-12-14-28(15-13-27)29-16-18-30(19-17-29)36-33(39)22-21-32-31-20-9-25(2)35(37(31)41-38(32)36)34-6-4-5-23-40(34)3/h4-23H,1-3H3/q+1
InChIKeyKCSPNYFXUWFSMH-UHFFFAOYSA-N
MW534.65 g/mol
LogP9.83
Rot. Bonds4

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

2-[7-fluoro-3-methyl-6-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 164849267) has the molecular formula C38H29FNO+ and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-3-methyl-6-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID164849267
Molecular FormulaC38H29FNO+
Molecular Weight534.65 g/mol
Exact Mass534.22
IUPAC Name2-[7-fluoro-3-methyl-6-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc(-c2ccc(-c3ccc(-c4c(F)ccc5c4oc4c(-c6cccc[n+]6C)c(C)ccc45)cc3)cc2)cc1
InChIInChI=1S/C38H29FNO/c1-24-7-10-26(11-8-24)27-12-14-28(15-13-27)29-16-18-30(19-17-29)36-33(39)22-21-32-31-20-9-25(2)35(37(31)41-38(32)36)34-6-4-5-23-40(34)3/h4-23H,1-3H3/q+1
InChIKeyKCSPNYFXUWFSMH-UHFFFAOYSA-N
XLogP9.83
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[7-fluoro-3-methyl-6-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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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-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[7-fluoro-3-methyl-6-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 164849267) is 2-[7-fluoro-3-methyl-6-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[7-fluoro-3-methyl-6-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[7-fluoro-3-methyl-6-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc(-c2ccc(-c3ccc(-c4c(F)ccc5c4oc4c(-c6cccc[n+]6C)c(C)ccc45)cc3)cc2)cc1.
What is the InChIKey of 2-[7-fluoro-3-methyl-6-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is KCSPNYFXUWFSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29FNO/c1-24-7-10-26(11-8-24)27-12-14-28(15-13-27)29-16-18-30(19-17-29)36-33(39)22-21-32-31-20-9-25(2)35(37(31)41-38(32)36)34-6-4-5-23-40(34)3/h4-23H,1-3H3/q+1.
What are the key properties of 2-[7-fluoro-3-methyl-6-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[7-fluoro-3-methyl-6-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 534.65 g/mol, XLogP of 9.83, 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-(4-methylphenyl)phenyl]phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 164849267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).