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

C42H39IrN3O-2 — CID 176757418

IUPAC2-(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
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.Cc1ccc(-c2ccnc(-c3[c-]c4ccoc4c4nc(CC(C)C)ccc34)c2)cc1.[Ir]
InChIInChI=1S/C27H23N2O.C15H16N.Ir/c1-17(2)14-22-8-9-23-24(15-21-11-13-30-27(21)26(23)29-22)25-16-20(10-12-28-25)19-6-4-18(3)5-7-19;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h4-13,16-17H,14H2,1-3H3;5,7-9H,1-4H3;/q2*-1;
InChIKeySCBFBTOILWPTKL-UHFFFAOYSA-N
MW794.01 g/mol
LogP10.80
Rot. Bonds5

About 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

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 (PubChem CID 176757418) has the molecular formula C42H39IrN3O-2 and a molecular weight of 794.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID176757418
Molecular FormulaC42H39IrN3O-2
Molecular Weight794.01 g/mol
Exact Mass794.27
IUPAC Name2-(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
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.Cc1ccc(-c2ccnc(-c3[c-]c4ccoc4c4nc(CC(C)C)ccc34)c2)cc1.[Ir]
InChIInChI=1S/C27H23N2O.C15H16N.Ir/c1-17(2)14-22-8-9-23-24(15-21-11-13-30-27(21)26(23)29-22)25-16-20(10-12-28-25)19-6-4-18(3)5-7-19;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h4-13,16-17H,14H2,1-3H3;5,7-9H,1-4H3;/q2*-1;
InChIKeySCBFBTOILWPTKL-UHFFFAOYSA-N
XLogP10.80
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.01
LogP ≤ 510.80
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;5-[4-(4-methylphenyl)-2-pyridinyl]-8-(2-methylpropyl)-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;5-[4-(6-ethylnaphthalen-2-yl)-2-pyridinyl]-8-(2-methylpropyl)-4H-furo[3,2-h]quinolin-4-ide;iridium
CID 176757415
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;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;8-methyl-5-(3-methyl-2-pyridinyl)-4H-furo[3,2-h]quinolin-4-ide
CID 176757455
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-(naphthalen-2-ylmethyl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide
CID 176757096
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-(2-methylpropyl)-5-(5-naphthalen-1-yl-2-pyridinyl)furo[3,2-h]quinoline
CID 176757069
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168827721
4-(8,16-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-phenylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 164802847
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine
CID 164802916
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-2-yl)-4-propan-2-ylpyridine;trimethyl-[4-(2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 166576697

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.Cc1ccc(-c2ccnc(-c3[c-]c4ccoc4c4nc(CC(C)C)ccc34)c2)cc1.[Ir].
What is the InChIKey of 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?
The InChIKey is SCBFBTOILWPTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2O.C15H16N.Ir/c1-17(2)14-22-8-9-23-24(15-21-11-13-30-27(21)26(23)29-22)25-16-20(10-12-28-25)19-6-4-18(3)5-7-19;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h4-13,16-17H,14H2,1-3H3;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;5-[4-(4-methylphenyl)-2-pyridinyl]-8-(2-methylpropyl)-4H-furo[3,2-h]quinolin-4-ide?
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 has a molecular weight of 794.01 g/mol, XLogP of 10.80, 5 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;5-[4-(4-methylphenyl)-2-pyridinyl]-8-(2-methylpropyl)-4H-furo[3,2-h]quinolin-4-ide is sourced from PubChem (CID 176757418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).