CID 162454709

C43H36IrN2O-2 — CID 162454709

IUPAC—
SMILES[2H]C([2H])([2H])c1cnc2c3[c-]cccc3c3c(ccc4c5ccccc5oc43)c2c1C1([2H])CCC(C)(C)CC1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C32H28NO.C11H8N.Ir/c1-19-18-33-30-23-10-5-4-9-22(23)28-25(29(30)27(19)20-14-16-32(2,3)17-15-20)13-12-24-21-8-6-7-11-26(21)34-31(24)28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-9,11-13,18,20H,14-17H2,1-3H3;1-6,8-9H;/q2*-1;/i1D3,20D;;
InChIKeyIPHBSMZJTNONMO-OFPUZSGESA-N
MW793.02 g/mol
LogP11.78
Rot. Bonds3

About CID 162454709

CID 162454709 (PubChem CID 162454709) has the molecular formula C43H36IrN2O-2 and a molecular weight of 793.02 g/mol.

Molecular Properties

Compound NameCID 162454709
PubChem CID162454709
Molecular FormulaC43H36IrN2O-2
Molecular Weight793.02 g/mol
Exact Mass793.27
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cnc2c3[c-]cccc3c3c(ccc4c5ccccc5oc43)c2c1C1([2H])CCC(C)(C)CC1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C32H28NO.C11H8N.Ir/c1-19-18-33-30-23-10-5-4-9-22(23)28-25(29(30)27(19)20-14-16-32(2,3)17-15-20)13-12-24-21-8-6-7-11-26(21)34-31(24)28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-9,11-13,18,20H,14-17H2,1-3H3;1-6,8-9H;/q2*-1;/i1D3,20D;;
InChIKeyIPHBSMZJTNONMO-OFPUZSGESA-N
XLogP11.78
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.02
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 162454706
CID 162454706
CID 168771829
CID 168771829
CID 169040326
CID 169040326
5-dibenzofuran-4-yl-4-ethyl-2-phenylpyridine;5-dibenzofuran-4-yl-4-methyl-2-phenylpyridine;5-dibenzofuran-4-yl-2-phenyl-4-(trideuteriomethyl)pyridine;tris(iridium);4-methyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 158477004
1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;2-phenylpyridine
CID 170537810
4-(1-deuteriocyclohexyl)-5-fluoro-2-[2-(trideuteriomethyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;2-phenylpyridine
CID 169301556
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
CID 162454678
CID 162454678
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methylpyridine;iridium(3+);2-phenyl-4-[2-[2-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]pyridine
CID 171438318
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159

Frequently Asked Questions

What is the IUPAC name of CID 162454709?
The IUPAC name of CID 162454709 (CID 162454709) is not available.
What is the SMILES notation for CID 162454709?
The canonical SMILES for CID 162454709 is [2H]C([2H])([2H])c1cnc2c3[c-]cccc3c3c(ccc4c5ccccc5oc43)c2c1C1([2H])CCC(C)(C)CC1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 162454709?
The InChIKey is IPHBSMZJTNONMO-OFPUZSGESA-N. The full InChI is InChI=1S/C32H28NO.C11H8N.Ir/c1-19-18-33-30-23-10-5-4-9-22(23)28-25(29(30)27(19)20-14-16-32(2,3)17-15-20)13-12-24-21-8-6-7-11-26(21)34-31(24)28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-9,11-13,18,20H,14-17H2,1-3H3;1-6,8-9H;/q2*-1;/i1D3,20D;;.
What are the key properties of CID 162454709?
CID 162454709 has a molecular weight of 793.02 g/mol, XLogP of 11.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162454709 is sourced from PubChem (CID 162454709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).