4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C42H38IrN2O-2 — CID 162454597

IUPAC4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)c2)CCC(C)(C)CC1.[Ir]
InChIInChI=1S/C29H26NO.C13H12N.Ir/c1-29(2)15-12-19(13-16-29)21-14-17-30-26(18-21)25-9-5-8-23-24-11-10-20-6-3-4-7-22(20)27(24)31-28(23)25;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-8,10-11,14,17-19H,12-13,15-16H2,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i19D;1D3,2D3;
InChIKeyTVPCTKNFIMFJJD-WEXZRQQISA-N
MW786.04 g/mol
LogP11.45
Rot. Bonds5

About 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 162454597) has the molecular formula C42H38IrN2O-2 and a molecular weight of 786.04 g/mol. Its IUPAC name is 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
PubChem CID162454597
Molecular FormulaC42H38IrN2O-2
Molecular Weight786.04 g/mol
Exact Mass786.31
IUPAC Name4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)c2)CCC(C)(C)CC1.[Ir]
InChIInChI=1S/C29H26NO.C13H12N.Ir/c1-29(2)15-12-19(13-16-29)21-14-17-30-26(18-21)25-9-5-8-23-24-11-10-20-6-3-4-7-22(20)27(24)31-28(23)25;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-8,10-11,14,17-19H,12-13,15-16H2,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i19D;1D3,2D3;
InChIKeyTVPCTKNFIMFJJD-WEXZRQQISA-N
XLogP11.45
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.04
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine with MolForge

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Related Compounds

4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162454509
4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162454640
2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162452918
8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)
CID 160933977
CID 162452827
CID 162452827
CID 162452652
CID 162452652
6-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 169301537
CID 169040326
CID 169040326
4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
CID 162454595
2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
CID 162708867
8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuteriocyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[5-(1-deuteriocyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis(iridium);2-methyl-8-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis(4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)
CID 160632922
CID 176624334
CID 176624334

Frequently Asked Questions

What is the IUPAC name of 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 162454597) is 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)c2)CCC(C)(C)CC1.[Ir].
What is the InChIKey of 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is TVPCTKNFIMFJJD-WEXZRQQISA-N. The full InChI is InChI=1S/C29H26NO.C13H12N.Ir/c1-29(2)15-12-19(13-16-29)21-14-17-30-26(18-21)25-9-5-8-23-24-11-10-20-6-3-4-7-22(20)27(24)31-28(23)25;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-8,10-11,14,17-19H,12-13,15-16H2,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i19D;1D3,2D3;.
What are the key properties of 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 786.04 g/mol, XLogP of 11.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 162454597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).