CID 176817408

C61H47IrN3O-2 — CID 176817408

IUPAC—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccc3ccccc3c21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C49H37N2O.C12H10N.Ir/c1-29(2)40-26-35(31-13-6-5-7-14-31)27-41(30(3)4)46(40)51-47-37-18-11-9-16-33(37)23-24-44(47)50-49(51)39-20-12-19-38-43-25-34-22-21-32-15-8-10-17-36(32)42(34)28-45(43)52-48(38)39;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-19,21-30H,1-4H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyGHZNXMZOLDBEKW-ICMJTWPQSA-N
MW1033.30 g/mol
LogP16.62
Rot. Bonds7

About CID 176817408

CID 176817408 (PubChem CID 176817408) has the molecular formula C61H47IrN3O-2 and a molecular weight of 1033.30 g/mol.

Molecular Properties

Compound NameCID 176817408
PubChem CID176817408
Molecular FormulaC61H47IrN3O-2
Molecular Weight1033.30 g/mol
Exact Mass1033.35
IUPAC Name—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccc3ccccc3c21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C49H37N2O.C12H10N.Ir/c1-29(2)40-26-35(31-13-6-5-7-14-31)27-41(30(3)4)46(40)51-47-37-18-11-9-16-33(37)23-24-44(47)50-49(51)39-20-12-19-38-43-25-34-22-21-32-15-8-10-17-36(32)42(34)28-45(43)52-48(38)39;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-19,21-30H,1-4H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyGHZNXMZOLDBEKW-ICMJTWPQSA-N
XLogP16.62
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.30
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 176817375
CID 176817375
CID 176624392
CID 176624392
CID 176817186
CID 176817186
iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168844909
CID 176814788
CID 176814788
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 170941208
CID 176817212
CID 176817212
CID 156658638
CID 156658638
CID 176817338
CID 176817338
CID 176624428
CID 176624428
CID 171461717
CID 171461717

Frequently Asked Questions

What is the IUPAC name of CID 176817408?
The IUPAC name of CID 176817408 (CID 176817408) is not available.
What is the SMILES notation for CID 176817408?
The canonical SMILES for CID 176817408 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccc3ccccc3c21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of CID 176817408?
The InChIKey is GHZNXMZOLDBEKW-ICMJTWPQSA-N. The full InChI is InChI=1S/C49H37N2O.C12H10N.Ir/c1-29(2)40-26-35(31-13-6-5-7-14-31)27-41(30(3)4)46(40)51-47-37-18-11-9-16-33(37)23-24-44(47)50-49(51)39-20-12-19-38-43-25-34-22-21-32-15-8-10-17-36(32)42(34)28-45(43)52-48(38)39;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-19,21-30H,1-4H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.
What are the key properties of CID 176817408?
CID 176817408 has a molecular weight of 1033.30 g/mol, XLogP of 16.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176817408 is sourced from PubChem (CID 176817408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).