1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene

C23H21N — CID 86174859

IUPAC1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene
SMILES[C-]#[N+]c1c(-c2c(C)cccc2C)cccc1-c1c(C)cccc1C
InChIInChI=1S/C23H21N/c1-15-9-6-10-16(2)21(15)19-13-8-14-20(23(19)24-5)22-17(3)11-7-12-18(22)4/h6-14H,1-4H3
InChIKeyRJVNTFPJTUCOPD-UHFFFAOYSA-N
MW311.43 g/mol
LogP6.81
Rot. Bonds2

About 1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene

1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene (PubChem CID 86174859) has the molecular formula C23H21N and a molecular weight of 311.43 g/mol. Its IUPAC name is 1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene.

Molecular Properties

Compound Name1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene
PubChem CID86174859
Molecular FormulaC23H21N
Molecular Weight311.43 g/mol
Exact Mass311.17
IUPAC Name1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene
SMILES[C-]#[N+]c1c(-c2c(C)cccc2C)cccc1-c1c(C)cccc1C
InChIInChI=1S/C23H21N/c1-15-9-6-10-16(2)21(15)19-13-8-14-20(23(19)24-5)22-17(3)11-7-12-18(22)4/h6-14H,1-4H3
InChIKeyRJVNTFPJTUCOPD-UHFFFAOYSA-N
XLogP6.81
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-dimethylphenyl)-6-methylphenol
CID 101298816
1,2,4,5-tetrakis(2,6-dimethylphenyl)-3,6-dimethylbenzene
CID 176589323
2-(2-fluorophenyl)-1,3-dimethylbenzene
CID 22075461
3-methyl-2-(2-methylphenyl)benzenethiol
CID 5255685
1-isocyano-4-(2-methylphenyl)benzene
CID 20586732
[3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+)
CID 58239910
1-[2-(2,6-dimethylphenyl)phenyl]pyrrole-2,5-dione
CID 67802796
S-[2,6-bis(2,6-dimethylphenyl)phenyl] ethanethioate
CID 10808507
1,3-dimethyl-2-(3-methyl-2-propan-2-yloxyphenyl)benzene
CID 68758532
4-methyl-9-methylidenefluorene
CID 59208223
1,2-difluoro-3-(2-fluoro-6-methylphenyl)benzene
CID 134620923
1-methyl-2,3-diphenylbenzene;sulfane
CID 174862423

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene?
The IUPAC name of 1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene (CID 86174859) is 1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene.
What is the SMILES notation for 1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene?
The canonical SMILES for 1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene is [C-]#[N+]c1c(-c2c(C)cccc2C)cccc1-c1c(C)cccc1C.
What is the InChIKey of 1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene?
The InChIKey is RJVNTFPJTUCOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N/c1-15-9-6-10-16(2)21(15)19-13-8-14-20(23(19)24-5)22-17(3)11-7-12-18(22)4/h6-14H,1-4H3.
What are the key properties of 1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene?
1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene has a molecular weight of 311.43 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene is sourced from PubChem (CID 86174859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).