iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine

C38H26IrN4O-2 — CID 176779152

IUPACiridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccc5ncccc5c4C)ccn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C27H18N3O.C11H8N.Ir/c1-16-8-9-22-21-5-3-6-23(26(21)31-27(22)30-16)25-15-18(12-14-29-25)19-10-11-24-20(17(19)2)7-4-13-28-24;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-5,7-15H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyMQHYYCDGBVAFFY-UHFFFAOYSA-N
MW746.87 g/mol
LogP9.22
Rot. Bonds3

About iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine

iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine (PubChem CID 176779152) has the molecular formula C38H26IrN4O-2 and a molecular weight of 746.87 g/mol. Its IUPAC name is iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
PubChem CID176779152
Molecular FormulaC38H26IrN4O-2
Molecular Weight746.87 g/mol
Exact Mass747.17
IUPAC Nameiridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccc5ncccc5c4C)ccn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C27H18N3O.C11H8N.Ir/c1-16-8-9-22-21-5-3-6-23(26(21)31-27(22)30-16)25-15-18(12-14-29-25)19-10-11-24-20(17(19)2)7-4-13-28-24;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-5,7-15H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyMQHYYCDGBVAFFY-UHFFFAOYSA-N
XLogP9.22
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.87
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779388
iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine
CID 154590217
8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 176778862
8-[4-[2-(2,6-dimethylphenyl)-5-methylquinolin-6-yl]-5-methyl-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 176779118
iridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine
CID 176779378
8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828132
2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176778917
8-(2,3-dimethylthieno[2,3-c]pyridin-7-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828921
2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 154591112
iridium;2-methyl-8-(4-methyl-3-phenylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 164824741
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176778801
8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine
CID 162503281

Frequently Asked Questions

What is the IUPAC name of iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine?
The IUPAC name of iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine (CID 176779152) is iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine.
What is the SMILES notation for iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine?
The canonical SMILES for iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine is Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc5ncccc5c4C)ccn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine?
The InChIKey is MQHYYCDGBVAFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N3O.C11H8N.Ir/c1-16-8-9-22-21-5-3-6-23(26(21)31-27(22)30-16)25-15-18(12-14-29-25)19-10-11-24-20(17(19)2)7-4-13-28-24;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-5,7-15H,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine?
iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine has a molecular weight of 746.87 g/mol, XLogP of 9.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine is sourced from PubChem (CID 176779152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).