2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C27H21N2O+ — CID 154615525

IUPAC2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1-c1ccc(C)cc1
InChIInChI=1S/C27H21N2O/c1-17-8-11-19(12-9-17)25-21(28-3)14-15-23-26(25)20-13-10-18(2)24(27(20)30-23)22-7-5-6-16-29(22)4/h5-16H,1-2,4H3/q+1
InChIKeyKEIPRJSYOHROKV-UHFFFAOYSA-N
MW389.48 g/mol
LogP6.91
Rot. Bonds2

About 2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 154615525) has the molecular formula C27H21N2O+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID154615525
Molecular FormulaC27H21N2O+
Molecular Weight389.48 g/mol
Exact Mass389.16
IUPAC Name2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1-c1ccc(C)cc1
InChIInChI=1S/C27H21N2O/c1-17-8-11-19(12-9-17)25-21(28-3)14-15-23-26(25)20-13-10-18(2)24(27(20)30-23)22-7-5-6-16-29(22)4/h5-16H,1-2,4H3/q+1
InChIKeyKEIPRJSYOHROKV-UHFFFAOYSA-N
XLogP6.91
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 56.91
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'}

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Related Compounds

2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154616078
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615420
4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine
CID 164849446
2-(8-isocyano-2-methyl-7-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161011662
2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154615774
2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077148
2-(2,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,4-dimethylpyridin-1-ium;2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 157245103
2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615505
1-methyl-2-(6,14,14-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)pyridin-1-ium
CID 155648798
4-[3-(2-isocyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043378

Frequently Asked Questions

What is the IUPAC name of 2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 154615525) is 2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is [C-]#[N+]c1ccc2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1-c1ccc(C)cc1.
What is the InChIKey of 2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is KEIPRJSYOHROKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N2O/c1-17-8-11-19(12-9-17)25-21(28-3)14-15-23-26(25)20-13-10-18(2)24(27(20)30-23)22-7-5-6-16-29(22)4/h5-16H,1-2,4H3/q+1.
What are the key properties of 2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 389.48 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 154615525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).