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

C55H44IrN4O-2 — CID 176779370

IUPAC4,5-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
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccc5nc(-c6c(C)cccc6C)ccc5c4C)ccn3)[c-]ccc12.Cc1cnc(-c2[c-]cc(C)c(-c3ccccc3)c2)cc1C.[Ir]
InChIInChI=1S/C35H26N3O.C20H18N.Ir/c1-20-7-5-8-21(2)33(20)31-16-14-26-23(4)25(13-15-30(26)38-31)24-17-18-36-32(19-24)29-10-6-9-27-28-12-11-22(3)37-35(28)39-34(27)29;1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;/h5-9,11-19H,1-4H3;4-9,11-13H,1-3H3;/q2*-1;
InChIKeyOYZLZJRONIIMFH-UHFFFAOYSA-N
MW969.20 g/mol
LogP14.10
Rot. Bonds5

About 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

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 (PubChem CID 176779370) has the molecular formula C55H44IrN4O-2 and a molecular weight of 969.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5-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
PubChem CID176779370
Molecular FormulaC55H44IrN4O-2
Molecular Weight969.20 g/mol
Exact Mass969.32
IUPAC Name4,5-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
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccc5nc(-c6c(C)cccc6C)ccc5c4C)ccn3)[c-]ccc12.Cc1cnc(-c2[c-]cc(C)c(-c3ccccc3)c2)cc1C.[Ir]
InChIInChI=1S/C35H26N3O.C20H18N.Ir/c1-20-7-5-8-21(2)33(20)31-16-14-26-23(4)25(13-15-30(26)38-31)24-17-18-36-32(19-24)29-10-6-9-27-28-12-11-22(3)37-35(28)39-34(27)29;1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;/h5-9,11-19H,1-4H3;4-9,11-13H,1-3H3;/q2*-1;
InChIKeyOYZLZJRONIIMFH-UHFFFAOYSA-N
XLogP14.10
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.20
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
8-[4-[2-(2,6-dimethylphenyl)-7-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine
CID 176779204
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
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;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176779640
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
iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176778976
8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-3-phenylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168827989
iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779152
iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176779363
iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 176778956
8-(4-tert-butyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168827880

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc5nc(-c6c(C)cccc6C)ccc5c4C)ccn3)[c-]ccc12.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;8-[4-[2-(2,6-dimethylphenyl)-5-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?
The InChIKey is OYZLZJRONIIMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N3O.C20H18N.Ir/c1-20-7-5-8-21(2)33(20)31-16-14-26-23(4)25(13-15-30(26)38-31)24-17-18-36-32(19-24)29-10-6-9-27-28-12-11-22(3)37-35(28)39-34(27)29;1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;/h5-9,11-19H,1-4H3;4-9,11-13H,1-3H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 969.20 g/mol, XLogP of 14.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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;8-[4-[2-(2,6-dimethylphenyl)-5-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 176779370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).