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

C47H43IrN3O-2 — CID 176757246

IUPAC2-(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
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.Cc1ccc2cc(Cc3ccnc(-c4[c-]c5ccoc5c5nc(CC(C)C)ccc45)c3)ccc2c1.[Ir]
InChIInChI=1S/C32H27N2O.C15H16N.Ir/c1-20(2)14-27-8-9-28-29(19-26-11-13-35-32(26)31(28)34-27)30-18-23(10-12-33-30)16-22-5-7-24-15-21(3)4-6-25(24)17-22;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h4-13,15,17-18,20H,14,16H2,1-3H3;5,7-9H,1-4H3;/q2*-1;
InChIKeyYYRUKFBTXJEQAH-UHFFFAOYSA-N
MW858.10 g/mol
LogP11.87
Rot. Bonds6

About 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

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 (PubChem CID 176757246) has the molecular formula C47H43IrN3O-2 and a molecular weight of 858.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID176757246
Molecular FormulaC47H43IrN3O-2
Molecular Weight858.10 g/mol
Exact Mass858.30
IUPAC Name2-(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
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.Cc1ccc2cc(Cc3ccnc(-c4[c-]c5ccoc5c5nc(CC(C)C)ccc45)c3)ccc2c1.[Ir]
InChIInChI=1S/C32H27N2O.C15H16N.Ir/c1-20(2)14-27-8-9-28-29(19-26-11-13-35-32(26)31(28)34-27)30-18-23(10-12-33-30)16-22-5-7-24-15-21(3)4-6-25(24)17-22;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h4-13,15,17-18,20H,14,16H2,1-3H3;5,7-9H,1-4H3;/q2*-1;
InChIKeyYYRUKFBTXJEQAH-UHFFFAOYSA-N
XLogP11.87
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.10
LogP ≤ 511.87
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-[(6-methylnaphthalen-2-yl)methyl]-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-(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-(naphthalen-2-ylmethyl)-2-pyridinyl]-4H-furo[3,2-h]quinolin-4-ide
CID 176757096
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
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
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
5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176757130
5-[4-[(6-methylnaphthalen-2-yl)methyl]-2-pyridinyl]furo[3,2-h]quinoline
CID 176757352
4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium
CID 172522904
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine
CID 171764251
tetrakis(4-(1,1-dideuterio-2-methylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine);tetrakis(iridium);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 161144597
4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 162708359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1C.Cc1ccc2cc(Cc3ccnc(-c4[c-]c5ccoc5c5nc(CC(C)C)ccc45)c3)ccc2c1.[Ir].
What is the InChIKey of 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?
The InChIKey is YYRUKFBTXJEQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N2O.C15H16N.Ir/c1-20(2)14-27-8-9-28-29(19-26-11-13-35-32(26)31(28)34-27)30-18-23(10-12-33-30)16-22-5-7-24-15-21(3)4-6-25(24)17-22;1-10-5-6-14(7-11(10)2)15-8-12(3)13(4)9-16-15;/h4-13,15,17-18,20H,14,16H2,1-3H3;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-[(6-methylnaphthalen-2-yl)methyl]-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-[(6-methylnaphthalen-2-yl)methyl]-2-pyridinyl]-8-(2-methylpropyl)-4H-furo[3,2-h]quinolin-4-ide has a molecular weight of 858.10 g/mol, XLogP of 11.87, 6 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-[(6-methylnaphthalen-2-yl)methyl]-2-pyridinyl]-8-(2-methylpropyl)-4H-furo[3,2-h]quinolin-4-ide is sourced from PubChem (CID 176757246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).