CID 177303184

C66H63IrN3O-2 — CID 177303184

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc(C(C)(C)C)cc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C50H45N2O.C16H18N.Ir/c1-29(2)39-25-35(32-14-10-9-11-15-32)26-40(30(3)4)47(39)52-44-27-36(50(6,7)8)21-23-43(44)51-49(52)38-22-18-31(5)46-42-24-34-20-19-33-16-12-13-17-37(33)41(34)28-45(42)53-48(38)46;1-12-5-7-13(8-6-12)15-11-14(9-10-17-15)16(2,3)4;/h9-21,23-30H,1-8H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3;1D3;
InChIKeyVGYGPTMJBWVTNN-CRFOFUJUSA-N
MW1112.50 g/mol
LogP18.37
Rot. Bonds8

About CID 177303184

CID 177303184 (PubChem CID 177303184) has the molecular formula C66H63IrN3O-2 and a molecular weight of 1112.50 g/mol.

Molecular Properties

Compound NameCID 177303184
PubChem CID177303184
Molecular FormulaC66H63IrN3O-2
Molecular Weight1112.50 g/mol
Exact Mass1112.50
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc(C(C)(C)C)cc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C50H45N2O.C16H18N.Ir/c1-29(2)39-25-35(32-14-10-9-11-15-32)26-40(30(3)4)47(39)52-44-27-36(50(6,7)8)21-23-43(44)51-49(52)38-22-18-31(5)46-42-24-34-20-19-33-16-12-13-17-37(33)41(34)28-45(42)53-48(38)46;1-12-5-7-13(8-6-12)15-11-14(9-10-17-15)16(2,3)4;/h9-21,23-30H,1-8H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3;1D3;
InChIKeyVGYGPTMJBWVTNN-CRFOFUJUSA-N
XLogP18.37
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.50
LogP ≤ 518.37
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'}

Analyze CID 177303184 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 177303100
CID 177303100
CID 176823412
CID 176823412
CID 176624392
CID 176624392
4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]benzimidazole
CID 176724438
CID 176823231
CID 176823231
CID 176817186
CID 176817186
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 170537727
CID 171461717
CID 171461717
CID 177303095
CID 177303095
CID 176823191
CID 176823191
CID 176724361
CID 176724361
CID 176817338
CID 176817338

Frequently Asked Questions

What is the IUPAC name of CID 177303184?
The IUPAC name of CID 177303184 (CID 177303184) is not available.
What is the SMILES notation for CID 177303184?
The canonical SMILES for CID 177303184 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc(C(C)(C)C)cc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir].
What is the InChIKey of CID 177303184?
The InChIKey is VGYGPTMJBWVTNN-CRFOFUJUSA-N. The full InChI is InChI=1S/C50H45N2O.C16H18N.Ir/c1-29(2)39-25-35(32-14-10-9-11-15-32)26-40(30(3)4)47(39)52-44-27-36(50(6,7)8)21-23-43(44)51-49(52)38-22-18-31(5)46-42-24-34-20-19-33-16-12-13-17-37(33)41(34)28-45(42)53-48(38)46;1-12-5-7-13(8-6-12)15-11-14(9-10-17-15)16(2,3)4;/h9-21,23-30H,1-8H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3;1D3;.
What are the key properties of CID 177303184?
CID 177303184 has a molecular weight of 1112.50 g/mol, XLogP of 18.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177303184 is sourced from PubChem (CID 177303184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).