2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C40H45IrN2O2- — CID 162703891

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[C-]#[N+]c1ccc(C)c(-c2cnc(-c3[c-]c(C)cc(C)c3)c(-c3cc(C)cc(C)c3)c2)c1.[Ir]
InChIInChI=1S/C29H25N2.C11H20O2.Ir/c1-18-9-19(2)12-23(11-18)28-15-25(27-16-26(30-6)8-7-22(27)5)17-31-29(28)24-13-20(3)10-21(4)14-24;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7-13,15-17H,1-5H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyPNXQBPZATIAUMH-HXIBTQJOSA-N
MW778.03 g/mol
LogP11.06
Rot. Bonds4

About 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 162703891) has the molecular formula C40H45IrN2O2- and a molecular weight of 778.03 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID162703891
Molecular FormulaC40H45IrN2O2-
Molecular Weight778.03 g/mol
Exact Mass778.31
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[C-]#[N+]c1ccc(C)c(-c2cnc(-c3[c-]c(C)cc(C)c3)c(-c3cc(C)cc(C)c3)c2)c1.[Ir]
InChIInChI=1S/C29H25N2.C11H20O2.Ir/c1-18-9-19(2)12-23(11-18)28-15-25(27-16-26(30-6)8-7-22(27)5)17-31-29(28)24-13-20(3)10-21(4)14-24;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7-13,15-17H,1-5H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyPNXQBPZATIAUMH-HXIBTQJOSA-N
XLogP11.06
TPSA54.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.03
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 162703891) is 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[C-]#[N+]c1ccc(C)c(-c2cnc(-c3[c-]c(C)cc(C)c3)c(-c3cc(C)cc(C)c3)c2)c1.[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is PNXQBPZATIAUMH-HXIBTQJOSA-N. The full InChI is InChI=1S/C29H25N2.C11H20O2.Ir/c1-18-9-19(2)12-23(11-18)28-15-25(27-16-26(30-6)8-7-22(27)5)17-31-29(28)24-13-20(3)10-21(4)14-24;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7-13,15-17H,1-5H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 778.03 g/mol, XLogP of 11.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 162703891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).