CID 177303100

C67H59IrN3O-2 — CID 177303100

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)C)c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4ccc5ccccc5c4cc3c12.[Ir]
InChIInChI=1S/C50H39N2O.C17H20N.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;1-12-6-8-14(9-7-12)16-10-15(17(3,4)5)13(2)11-18-16;/h6-22,24-30H,1-5H3;6-8,10-11H,1-5H3;/q2*-1;/i5D3;1D3,2D3;
InChIKeyNYPLJYTVRBYMDA-ZFEJMSQHSA-N
MW1123.50 g/mol
LogP18.53
Rot. Bonds9

About CID 177303100

CID 177303100 (PubChem CID 177303100) has the molecular formula C67H59IrN3O-2 and a molecular weight of 1123.50 g/mol.

Molecular Properties

Compound NameCID 177303100
PubChem CID177303100
Molecular FormulaC67H59IrN3O-2
Molecular Weight1123.50 g/mol
Exact Mass1123.49
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)C)c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4ccc5ccccc5c4cc3c12.[Ir]
InChIInChI=1S/C50H39N2O.C17H20N.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;1-12-6-8-14(9-7-12)16-10-15(17(3,4)5)13(2)11-18-16;/h6-22,24-30H,1-5H3;6-8,10-11H,1-5H3;/q2*-1;/i5D3;1D3,2D3;
InChIKeyNYPLJYTVRBYMDA-ZFEJMSQHSA-N
XLogP18.53
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.50
LogP ≤ 518.53
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 177303100 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 177303095
CID 177303095
CID 177303184
CID 177303184
CID 176817186
CID 176817186
CID 176823412
CID 176823412
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 176817408
CID 176817408
CID 176817212
CID 176817212
CID 156657879
CID 156657879
CID 176873897
CID 176873897
CID 176724361
CID 176724361
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 176823042
CID 176823042

Frequently Asked Questions

What is the IUPAC name of CID 177303100?
The IUPAC name of CID 177303100 (CID 177303100) is not available.
What is the SMILES notation for CID 177303100?
The canonical SMILES for CID 177303100 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)C)c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3cc4ccc5ccccc5c4cc3c12.[Ir].
What is the InChIKey of CID 177303100?
The InChIKey is NYPLJYTVRBYMDA-ZFEJMSQHSA-N. The full InChI is InChI=1S/C50H39N2O.C17H20N.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;1-12-6-8-14(9-7-12)16-10-15(17(3,4)5)13(2)11-18-16;/h6-22,24-30H,1-5H3;6-8,10-11H,1-5H3;/q2*-1;/i5D3;1D3,2D3;.
What are the key properties of CID 177303100?
CID 177303100 has a molecular weight of 1123.50 g/mol, XLogP of 18.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177303100 is sourced from PubChem (CID 177303100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).