2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C27H21N2O+ — CID 154616162

IUPAC2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cc(C)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1-c1ccccc1
InChIInChI=1S/C27H21N2O/c1-17-13-14-20-25-24(19-10-6-5-7-11-19)21(28-3)16-18(2)26(25)30-27(20)23(17)22-12-8-9-15-29(22)4/h5-16H,1-2,4H3/q+1
InChIKeyNCMRKSHTYBRRFH-UHFFFAOYSA-N
MW389.48 g/mol
LogP6.91
Rot. Bonds2

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

2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 154616162) has the molecular formula C27H21N2O+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID154616162
Molecular FormulaC27H21N2O+
Molecular Weight389.48 g/mol
Exact Mass389.16
IUPAC Name2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cc(C)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1-c1ccccc1
InChIInChI=1S/C27H21N2O/c1-17-13-14-20-25-24(19-10-6-5-7-11-19)21(28-3)16-18(2)26(25)30-27(20)23(17)22-12-8-9-15-29(22)4/h5-16H,1-2,4H3/q+1
InChIKeyNCMRKSHTYBRRFH-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-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525
2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077148
4-[3-(2-isocyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043378
2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361
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
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077077
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-yl]germane
CID 167357536

Frequently Asked Questions

What is the IUPAC name of 2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 154616162) is 2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1cc(C)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1-c1ccccc1.
What is the InChIKey of 2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is NCMRKSHTYBRRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N2O/c1-17-13-14-20-25-24(19-10-6-5-7-11-19)21(28-3)16-18(2)26(25)30-27(20)23(17)22-12-8-9-15-29(22)4/h5-16H,1-2,4H3/q+1.
What are the key properties of 2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-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-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154616162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).