4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium

C33H31IrN2O- — CID 168799289

IUPAC4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium
SMILESCc1cc(C)c(O)c(-c2ccccn2)c1.Cc1cnc(-c2[c-]cc(C)c(-c3ccccc3)c2)cc1C.[Ir]
InChIInChI=1S/C20H18N.C13H13NO.Ir/c1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;1-9-7-10(2)13(15)11(8-9)12-5-3-4-6-14-12;/h4-9,11-13H,1-3H3;3-8,15H,1-2H3;/q-1;;
InChIKeyREPINVVOHBHKDP-UHFFFAOYSA-N
MW663.84 g/mol
LogP8.21
Rot. Bonds3

About 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium

4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium (PubChem CID 168799289) has the molecular formula C33H31IrN2O- and a molecular weight of 663.84 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium.

Molecular Properties

Compound Name4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium
PubChem CID168799289
Molecular FormulaC33H31IrN2O-
Molecular Weight663.84 g/mol
Exact Mass664.21
IUPAC Name4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium
SMILESCc1cc(C)c(O)c(-c2ccccn2)c1.Cc1cnc(-c2[c-]cc(C)c(-c3ccccc3)c2)cc1C.[Ir]
InChIInChI=1S/C20H18N.C13H13NO.Ir/c1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;1-9-7-10(2)13(15)11(8-9)12-5-3-4-6-14-12;/h4-9,11-13H,1-3H3;3-8,15H,1-2H3;/q-1;;
InChIKeyREPINVVOHBHKDP-UHFFFAOYSA-N
XLogP8.21
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.84
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium?
The IUPAC name of 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium (CID 168799289) is 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium.
What is the SMILES notation for 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium?
The canonical SMILES for 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium is Cc1cc(C)c(O)c(-c2ccccn2)c1.Cc1cnc(-c2[c-]cc(C)c(-c3ccccc3)c2)cc1C.[Ir].
What is the InChIKey of 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium?
The InChIKey is REPINVVOHBHKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N.C13H13NO.Ir/c1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;1-9-7-10(2)13(15)11(8-9)12-5-3-4-6-14-12;/h4-9,11-13H,1-3H3;3-8,15H,1-2H3;/q-1;;.
What are the key properties of 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium?
4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium has a molecular weight of 663.84 g/mol, XLogP of 8.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-pyridin-2-ylphenol;iridium is sourced from PubChem (CID 168799289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).