2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium

C34H26NO+ — CID 169077236

IUPAC2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1cc(-c2cc3ccccc3c3ccccc23)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1
InChIInChI=1S/C34H26NO/c1-21-18-29-27-16-15-22(2)32(31-14-8-9-17-35(31)3)34(27)36-33(29)30(19-21)28-20-23-10-4-5-11-24(23)25-12-6-7-13-26(25)28/h4-20H,1-3H3/q+1
InChIKeyGTHLQSFRAOXASI-UHFFFAOYSA-N
MW464.59 g/mol
LogP8.67
Rot. Bonds2

About 2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 169077236) has the molecular formula C34H26NO+ and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID169077236
Molecular FormulaC34H26NO+
Molecular Weight464.59 g/mol
Exact Mass464.20
IUPAC Name2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1cc(-c2cc3ccccc3c3ccccc23)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1
InChIInChI=1S/C34H26NO/c1-21-18-29-27-16-15-22(2)32(31-14-8-9-17-35(31)3)34(27)36-33(29)30(19-21)28-20-23-10-4-5-11-24(23)25-12-6-7-13-26(25)28/h4-20H,1-3H3/q+1
InChIKeyGTHLQSFRAOXASI-UHFFFAOYSA-N
XLogP8.67
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
CID 169077142
2-[2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043398
2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077035
2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 170239195
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile
CID 169077090
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077148
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051543
2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 170239164
2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077209

Frequently Asked Questions

What is the IUPAC name of 2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 169077236) is 2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is Cc1cc(-c2cc3ccccc3c3ccccc23)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1.
What is the InChIKey of 2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is GTHLQSFRAOXASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26NO/c1-21-18-29-27-16-15-22(2)32(31-14-8-9-17-35(31)3)34(27)36-33(29)30(19-21)28-20-23-10-4-5-11-24(23)25-12-6-7-13-26(25)28/h4-20H,1-3H3/q+1.
What are the key properties of 2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 464.59 g/mol, XLogP of 8.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 169077236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).