2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium

C41H42IrN2O-2 — CID 154588053

IUPAC2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium
SMILES[2H]c1c(C([2H])([2H])[2H])cnc(-c2[c-]cccc3cccc(C4([2H])CCCCC4)c3oc2)c1[2H].[2H]c1nc(-c2[c-]ccc(C3CCCCC3)c2)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C24H24NO.C17H18N.Ir/c1-18-14-15-23(25-16-18)21-11-6-5-10-20-12-7-13-22(24(20)26-17-21)19-8-3-2-4-9-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h5-7,10,12-17,19H,2-4,8-9H2,1H3;4-6,9,11-14H,1-3,7-8H2;/q2*-1;/b10-5-,21-17+;;/i1D3,14D,15D,19D;4D,5D,11D,12D;
InChIKeyLNNHZAMNCVXCQE-FAVZLRAPSA-N
MW781.08 g/mol
LogP11.37
Rot. Bonds5

About 2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium

2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium (PubChem CID 154588053) has the molecular formula C41H42IrN2O-2 and a molecular weight of 781.08 g/mol. Its IUPAC name is 2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium.

Molecular Properties

Compound Name2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium
PubChem CID154588053
Molecular FormulaC41H42IrN2O-2
Molecular Weight781.08 g/mol
Exact Mass781.36
IUPAC Name2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium
SMILES[2H]c1c(C([2H])([2H])[2H])cnc(-c2[c-]cccc3cccc(C4([2H])CCCCC4)c3oc2)c1[2H].[2H]c1nc(-c2[c-]ccc(C3CCCCC3)c2)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C24H24NO.C17H18N.Ir/c1-18-14-15-23(25-16-18)21-11-6-5-10-20-12-7-13-22(24(20)26-17-21)19-8-3-2-4-9-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h5-7,10,12-17,19H,2-4,8-9H2,1H3;4-6,9,11-14H,1-3,7-8H2;/q2*-1;/b10-5-,21-17+;;/i1D3,14D,15D,19D;4D,5D,11D,12D;
InChIKeyLNNHZAMNCVXCQE-FAVZLRAPSA-N
XLogP11.37
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.08
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium with MolForge

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Related Compounds

3-Methyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9841261
2-(4-Piperidinopropoxyphenyl)indolizine
CID 9923762
1-Ethyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9968975
3-Ethyl-2-[4-(3-piperidinylpropoxy)phenyl]indolizine
CID 10109296
1-Phenethyl-2-[4-(3-piperidinylpropoxy)phenyl]-indolizine
CID 10114059
1-Methyl-2-[4-(3-piperidinopropoxy)-phenyl]indolizine
CID 10132505
8-Methyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 10132506
5-Methyl-2-(4-piperidinylpropoxyphenyl)indolizine
CID 10269256
2-(3-Piperidinopropoxyphenyl)indolizine
CID 17931612
1-Phenyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 44215411
3-(2,2-Dipyridin-3-ylethyl)-2-(3-methoxyphenyl)pyridine
CID 66829310
1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[2,4-dihydrochromene-3,4'-piperidine]
CID 10096191

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium?
The IUPAC name of 2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium (CID 154588053) is 2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium.
What is the SMILES notation for 2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium?
The canonical SMILES for 2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium is [2H]c1c(C([2H])([2H])[2H])cnc(-c2[c-]cccc3cccc(C4([2H])CCCCC4)c3oc2)c1[2H].[2H]c1nc(-c2[c-]ccc(C3CCCCC3)c2)c([2H])c([2H])c1[2H].[Ir].
What is the InChIKey of 2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium?
The InChIKey is LNNHZAMNCVXCQE-FAVZLRAPSA-N. The full InChI is InChI=1S/C24H24NO.C17H18N.Ir/c1-18-14-15-23(25-16-18)21-11-6-5-10-20-12-7-13-22(24(20)26-17-21)19-8-3-2-4-9-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h5-7,10,12-17,19H,2-4,8-9H2,1H3;4-6,9,11-14H,1-3,7-8H2;/q2*-1;/b10-5-,21-17+;;/i1D3,14D,15D,19D;4D,5D,11D,12D;.
What are the key properties of 2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium?
2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium has a molecular weight of 781.08 g/mol, XLogP of 11.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexylbenzene-6-id-1-yl)-3,4,5,6-tetradeuteriopyridine;3,4-dideuterio-2-[11-(1-deuteriocyclohexyl)-4H-1-benzoxonin-4-id-3-yl]-5-(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 154588053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).