2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium

C31H29N2O+ — CID 162505793

IUPAC2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cc(C)c(C(C)C)c[n+]4C)c(C)cc(C)c32)c1-c1ccccc1
InChIInChI=1S/C31H29N2O/c1-18(2)24-17-33(7)26(16-19(24)3)28-21(5)15-20(4)27-23-13-14-25(32-6)29(30(23)34-31(27)28)22-11-9-8-10-12-22/h8-18H,1-5,7H3/q+1
InChIKeyDOLVCGNSQRHXIG-UHFFFAOYSA-N
MW445.59 g/mol
LogP8.34
Rot. Bonds3

About 2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium

2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium (PubChem CID 162505793) has the molecular formula C31H29N2O+ and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
PubChem CID162505793
Molecular FormulaC31H29N2O+
Molecular Weight445.59 g/mol
Exact Mass445.23
IUPAC Name2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cc(C)c(C(C)C)c[n+]4C)c(C)cc(C)c32)c1-c1ccccc1
InChIInChI=1S/C31H29N2O/c1-18(2)24-17-33(7)26(16-19(24)3)28-21(5)15-20(4)27-23-13-14-25(32-6)29(30(23)34-31(27)28)22-11-9-8-10-12-22/h8-18H,1-5,7H3/q+1
InChIKeyDOLVCGNSQRHXIG-UHFFFAOYSA-N
XLogP8.34
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 58.34
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 2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 162505742
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630
2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464345
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 171723658
2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615636
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 164778604
8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 153464799
2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium
CID 162505826
4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
CID 163514896
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849762

Frequently Asked Questions

What is the IUPAC name of 2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium (CID 162505793) is 2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium is [C-]#[N+]c1ccc2c(oc3c(-c4cc(C)c(C(C)C)c[n+]4C)c(C)cc(C)c32)c1-c1ccccc1.
What is the InChIKey of 2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium?
The InChIKey is DOLVCGNSQRHXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N2O/c1-18(2)24-17-33(7)26(16-19(24)3)28-21(5)15-20(4)27-23-13-14-25(32-6)29(30(23)34-31(27)28)22-11-9-8-10-12-22/h8-18H,1-5,7H3/q+1.
What are the key properties of 2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium?
2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium has a molecular weight of 445.59 g/mol, XLogP of 8.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 162505793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).