2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide

C33H29IrN3O-2 — CID 176757455

IUPAC2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.Cc1ccc2c(-c3ncccc3C)[c-]c3ccoc3c2n1.[Ir]
InChIInChI=1S/C18H13N2O.C15H16N.Ir/c1-11-4-3-8-19-16(11)15-10-13-7-9-21-18(13)17-14(15)6-5-12(2)20-17;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h3-9H,1-2H3;5,7-9H,1-4H3;/q2*-1;
InChIKeyOSOLMKMZXONFOS-UHFFFAOYSA-N
MW675.83 g/mol
LogP8.24
Rot. Bonds2

About 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide

2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide (PubChem CID 176757455) has the molecular formula C33H29IrN3O-2 and a molecular weight of 675.83 g/mol. Its IUPAC name is 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide.

Molecular Properties

Compound Name2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide
PubChem CID176757455
Molecular FormulaC33H29IrN3O-2
Molecular Weight675.83 g/mol
Exact Mass676.20
IUPAC Name2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.Cc1ccc2c(-c3ncccc3C)[c-]c3ccoc3c2n1.[Ir]
InChIInChI=1S/C18H13N2O.C15H16N.Ir/c1-11-4-3-8-19-16(11)15-10-13-7-9-21-18(13)17-14(15)6-5-12(2)20-17;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h3-9H,1-2H3;5,7-9H,1-4H3;/q2*-1;
InChIKeyOSOLMKMZXONFOS-UHFFFAOYSA-N
XLogP8.24
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide with MolForge

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Related Compounds

2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylnaphthalen-2-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide
CID 176757036
2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(naphthalen-2-ylmethyl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide
CID 176757096
5-[5-(6-tert-butylnaphthalen-1-yl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide;2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
CID 176757387
2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-(4-methylphenyl)-2-pyridinyl]-8-(2-methylpropyl)-4H-furo[3,2-h]quinolin-4-ide
CID 176757418
2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;5-[4-[(6-methylnaphthalen-2-yl)methyl]-2-pyridinyl]-8-(2-methylpropyl)-4H-furo[3,2-h]quinolin-4-ide
CID 176757246
2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;5-[4-(6-ethylnaphthalen-2-yl)-2-pyridinyl]-8-(2-methylpropyl)-4H-furo[3,2-h]quinolin-4-ide;iridium
CID 176757415
4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(3-methylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176779006
4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(2-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176779310
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168829040
CID 176881105
CID 176881105
4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;8-[4-[2-(2,6-dimethylphenyl)-5-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 176779370
CID 176880931
CID 176880931

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide?
The IUPAC name of 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide (CID 176757455) is 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide.
What is the SMILES notation for 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide?
The canonical SMILES for 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.Cc1ccc2c(-c3ncccc3C)[c-]c3ccoc3c2n1.[Ir].
What is the InChIKey of 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide?
The InChIKey is OSOLMKMZXONFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N2O.C15H16N.Ir/c1-11-4-3-8-19-16(11)15-10-13-7-9-21-18(13)17-14(15)6-5-12(2)20-17;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h3-9H,1-2H3;5,7-9H,1-4H3;/q2*-1;.
What are the key properties of 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide?
2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide has a molecular weight of 675.83 g/mol, XLogP of 8.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylbenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide is sourced from PubChem (CID 176757455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).