2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium

C26H19N2O+ — CID 160831450

IUPAC2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cc(-c2ccccc2)c2c(c1)oc1ccc(C)c(-c3cccc[n+]3C)c12
InChIInChI=1S/C26H19N2O/c1-17-12-13-22-26(24(17)21-11-7-8-14-28(21)3)25-20(18-9-5-4-6-10-18)15-19(27-2)16-23(25)29-22/h4-16H,1,3H3/q+1
InChIKeyRQDFCNBXDFTPSR-UHFFFAOYSA-N
MW375.45 g/mol
LogP6.60
Rot. Bonds2

About 2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium

2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium (PubChem CID 160831450) has the molecular formula C26H19N2O+ and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
PubChem CID160831450
Molecular FormulaC26H19N2O+
Molecular Weight375.45 g/mol
Exact Mass375.15
IUPAC Name2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cc(-c2ccccc2)c2c(c1)oc1ccc(C)c(-c3cccc[n+]3C)c12
InChIInChI=1S/C26H19N2O/c1-17-12-13-22-26(24(17)21-11-7-8-14-28(21)3)25-20(18-9-5-4-6-10-18)15-19(27-2)16-23(25)29-22/h4-16H,1,3H3/q+1
InChIKeyRQDFCNBXDFTPSR-UHFFFAOYSA-N
XLogP6.60
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 56.60
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-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-(7-fluoro-2-methyl-8-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161416380
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
CID 163629760
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 158917174
2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615636
2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615251
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615387
2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615663
2-(9-fluoro-1-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-7-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(9-fluoro-8-isocyano-3-methyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 158118980

Frequently Asked Questions

What is the IUPAC name of 2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium (CID 160831450) is 2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1cc(-c2ccccc2)c2c(c1)oc1ccc(C)c(-c3cccc[n+]3C)c12.
What is the InChIKey of 2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium?
The InChIKey is RQDFCNBXDFTPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2O/c1-17-12-13-22-26(24(17)21-11-7-8-14-28(21)3)25-20(18-9-5-4-6-10-18)15-19(27-2)16-23(25)29-22/h4-16H,1,3H3/q+1.
What are the key properties of 2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium?
2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium has a molecular weight of 375.45 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 160831450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).