CID 177303095

C66H57IrN3O-2 — CID 177303095

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4ccc5ccccc5c4cc3c12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C(C)(C)C.[Ir]
InChIInChI=1S/C50H39N2O.C16H18N.Ir/c1-29(2)40-25-36(32-13-7-6-8-14-32)26-41(30(3)4)47(40)52-48-38-18-12-10-16-34(38)22-24-44(48)51-50(52)39-23-19-31(5)46-43-28-42-35(27-45(43)53-49(39)46)21-20-33-15-9-11-17-37(33)42;1-12-11-17-15(10-14(12)16(2,3)4)13-8-6-5-7-9-13;/h6-22,24-30H,1-5H3;5-8,10-11H,1-4H3;/q2*-1;/i5D3;1D3;
InChIKeyVBKUQKZKZJEZFK-CRFOFUJUSA-N
MW1106.46 g/mol
LogP18.23
Rot. Bonds8

About CID 177303095

CID 177303095 (PubChem CID 177303095) has the molecular formula C66H57IrN3O-2 and a molecular weight of 1106.46 g/mol.

Molecular Properties

Compound NameCID 177303095
PubChem CID177303095
Molecular FormulaC66H57IrN3O-2
Molecular Weight1106.46 g/mol
Exact Mass1106.45
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4ccc5ccccc5c4cc3c12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C(C)(C)C.[Ir]
InChIInChI=1S/C50H39N2O.C16H18N.Ir/c1-29(2)40-25-36(32-13-7-6-8-14-32)26-41(30(3)4)47(40)52-48-38-18-12-10-16-34(38)22-24-44(48)51-50(52)39-23-19-31(5)46-43-28-42-35(27-45(43)53-49(39)46)21-20-33-15-9-11-17-37(33)42;1-12-11-17-15(10-14(12)16(2,3)4)13-8-6-5-7-9-13;/h6-22,24-30H,1-5H3;5-8,10-11H,1-4H3;/q2*-1;/i5D3;1D3;
InChIKeyVBKUQKZKZJEZFK-CRFOFUJUSA-N
XLogP18.23
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.46
LogP ≤ 518.23
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 177303095 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
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 176817408
CID 176817408
CID 176724361
CID 176724361
CID 176823042
CID 176823042
2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 176583710
CID 176823191
CID 176823191
CID 177303184
CID 177303184
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole
CID 177303045
CID 156658638
CID 156658638
CID 176817338
CID 176817338
CID 176817375
CID 176817375

Frequently Asked Questions

What is the IUPAC name of CID 177303095?
The IUPAC name of CID 177303095 (CID 177303095) is not available.
What is the SMILES notation for CID 177303095?
The canonical SMILES for CID 177303095 is [2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4ccc5ccccc5c4cc3c12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C(C)(C)C.[Ir].
What is the InChIKey of CID 177303095?
The InChIKey is VBKUQKZKZJEZFK-CRFOFUJUSA-N. The full InChI is InChI=1S/C50H39N2O.C16H18N.Ir/c1-29(2)40-25-36(32-13-7-6-8-14-32)26-41(30(3)4)47(40)52-48-38-18-12-10-16-34(38)22-24-44(48)51-50(52)39-23-19-31(5)46-43-28-42-35(27-45(43)53-49(39)46)21-20-33-15-9-11-17-37(33)42;1-12-11-17-15(10-14(12)16(2,3)4)13-8-6-5-7-9-13;/h6-22,24-30H,1-5H3;5-8,10-11H,1-4H3;/q2*-1;/i5D3;1D3;.
What are the key properties of CID 177303095?
CID 177303095 has a molecular weight of 1106.46 g/mol, XLogP of 18.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177303095 is sourced from PubChem (CID 177303095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).