2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium

C34H23N2O+ — CID 169077148

IUPAC2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc(-c2cc3ccccc3c3ccccc23)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c12
InChIInChI=1S/C34H23N2O/c1-21-15-16-27-32-29(35-2)18-17-26(33(32)37-34(27)31(21)30-14-8-9-19-36(30)3)28-20-22-10-4-5-11-23(22)24-12-6-7-13-25(24)28/h4-20H,1,3H3/q+1
InChIKeyDJFBYHDLZPNJOH-UHFFFAOYSA-N
MW475.57 g/mol
LogP8.91
Rot. Bonds2

About 2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 169077148) has the molecular formula C34H23N2O+ and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID169077148
Molecular FormulaC34H23N2O+
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc(-c2cc3ccccc3c3ccccc23)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c12
InChIInChI=1S/C34H23N2O/c1-21-15-16-27-32-29(35-2)18-17-26(33(32)37-34(27)31(21)30-14-8-9-19-36(30)3)28-20-22-10-4-5-11-23(22)24-12-6-7-13-25(24)28/h4-20H,1,3H3/q+1
InChIKeyDJFBYHDLZPNJOH-UHFFFAOYSA-N
XLogP8.91
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077236
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
CID 169077142
2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077077
2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077209
2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 170239195
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525
2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615420
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile
CID 169077090
4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine
CID 164849446
2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615938

Frequently Asked Questions

What is the IUPAC name of 2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 169077148) is 2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1ccc(-c2cc3ccccc3c3ccccc23)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c12.
What is the InChIKey of 2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is DJFBYHDLZPNJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N2O/c1-21-15-16-27-32-29(35-2)18-17-26(33(32)37-34(27)31(21)30-14-8-9-19-36(30)3)28-20-22-10-4-5-11-23(22)24-12-6-7-13-25(24)28/h4-20H,1,3H3/q+1.
What are the key properties of 2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 475.57 g/mol, XLogP of 8.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 169077148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).