4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C33H31N2O+ — CID 162505742

IUPAC4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cc(CC5CCCC5)cc[n+]4C)c(C)cc(C)c32)c1-c1ccccc1
InChIInChI=1S/C33H31N2O/c1-21-18-22(2)30(28-20-24(16-17-35(28)4)19-23-10-8-9-11-23)33-29(21)26-14-15-27(34-3)31(32(26)36-33)25-12-6-5-7-13-25/h5-7,12-18,20,23H,8-11,19H2,1-2,4H3/q+1
InChIKeyHIAILWFEQMMJSD-UHFFFAOYSA-N
MW471.62 g/mol
LogP8.64
Rot. Bonds4

About 4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 162505742) has the molecular formula C33H31N2O+ and a molecular weight of 471.62 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID162505742
Molecular FormulaC33H31N2O+
Molecular Weight471.62 g/mol
Exact Mass471.24
IUPAC Name4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cc(CC5CCCC5)cc[n+]4C)c(C)cc(C)c32)c1-c1ccccc1
InChIInChI=1S/C33H31N2O/c1-21-18-22(2)30(28-20-24(16-17-35(28)4)19-23-10-8-9-11-23)33-29(21)26-14-15-27(34-3)31(32(26)36-33)25-12-6-5-7-13-25/h5-7,12-18,20,23H,8-11,19H2,1-2,4H3/q+1
InChIKeyHIAILWFEQMMJSD-UHFFFAOYSA-N
XLogP8.64
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 162505793
2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615167
8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 140827619
4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 176822891
2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849762
5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 162505922
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
3-(cyclopentylmethyl)-6-(7-isocyano-3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1,2-dimethylpyridin-1-ium
CID 163577327
2-(1-tert-butyl-7-isocyano-3-methoxy-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 171407246
2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium
CID 163645039
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 162505742) is 4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1ccc2c(oc3c(-c4cc(CC5CCCC5)cc[n+]4C)c(C)cc(C)c32)c1-c1ccccc1.
What is the InChIKey of 4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is HIAILWFEQMMJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N2O/c1-21-18-22(2)30(28-20-24(16-17-35(28)4)19-23-10-8-9-11-23)33-29(21)26-14-15-27(34-3)31(32(26)36-33)25-12-6-5-7-13-25/h5-7,12-18,20,23H,8-11,19H2,1-2,4H3/q+1.
What are the key properties of 4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 471.62 g/mol, XLogP of 8.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 162505742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).