5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine

C26H20N2 — CID 176849268

IUPAC5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(-c3cc([N+]#[C-])ccc3C)cn2)cc1-c1ccccc1
InChIInChI=1S/C26H20N2/c1-18-9-11-21(15-24(18)20-7-5-4-6-8-20)26-14-12-22(17-28-26)25-16-23(27-3)13-10-19(25)2/h4-17H,1-2H3/i1D3
InChIKeyXVGVZQUCYNBXHE-FIBGUPNXSA-N
MW363.48 g/mol
LogP7.25
Rot. Bonds4

About 5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine

5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine (PubChem CID 176849268) has the molecular formula C26H20N2 and a molecular weight of 363.48 g/mol. Its IUPAC name is 5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine.

Molecular Properties

Compound Name5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine
PubChem CID176849268
Molecular FormulaC26H20N2
Molecular Weight363.48 g/mol
Exact Mass363.18
IUPAC Name5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(-c3cc([N+]#[C-])ccc3C)cn2)cc1-c1ccccc1
InChIInChI=1S/C26H20N2/c1-18-9-11-21(15-24(18)20-7-5-4-6-8-20)26-14-12-22(17-28-26)25-16-23(27-3)13-10-19(25)2/h4-17H,1-2H3/i1D3
InChIKeyXVGVZQUCYNBXHE-FIBGUPNXSA-N
XLogP7.25
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.48
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-5-[2-(trideuteriomethyl)phenyl]pyridine
CID 59546973
[4-(2-deuteriopropan-2-yl)-6-(4-methyl-3-phenylphenyl)-3-pyridinyl]-trimethylsilane
CID 166578513
1-isocyano-4-(2-methylphenyl)benzene
CID 20586732
trimethyl-[7-phenyl-2-[3-phenyl-4-(trideuteriomethyl)phenyl]quinolin-6-yl]silane
CID 156675550
5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]phenyl]pyridine
CID 166502915
2-(3-dibenzofuran-2-yl-4-methylphenyl)-5-(trideuteriomethyl)pyridine
CID 157495373
5-[2-[3,5-bis[2-[6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]pyridine
CID 153429712
5-(2-deuteriopropan-2-yl)-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridine
CID 166503371
1,3-dimethyl-2-(4-methyl-3-phenylphenyl)benzene
CID 168751305
2,5-bis[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrazine
CID 134313368
5-methyl-4-phenyl-2-(3-phenylphenyl)pyridine
CID 140676048
iridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine
CID 176849300

Frequently Asked Questions

What is the IUPAC name of 5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine?
The IUPAC name of 5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine (CID 176849268) is 5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine.
What is the SMILES notation for 5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine?
The canonical SMILES for 5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine is [2H]C([2H])([2H])c1ccc(-c2ccc(-c3cc([N+]#[C-])ccc3C)cn2)cc1-c1ccccc1.
What is the InChIKey of 5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine?
The InChIKey is XVGVZQUCYNBXHE-FIBGUPNXSA-N. The full InChI is InChI=1S/C26H20N2/c1-18-9-11-21(15-24(18)20-7-5-4-6-8-20)26-14-12-22(17-28-26)25-16-23(27-3)13-10-19(25)2/h4-17H,1-2H3/i1D3.
What are the key properties of 5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine?
5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine has a molecular weight of 363.48 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine is sourced from PubChem (CID 176849268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).