CID 176823065

C58H50IrN4O2-2 — CID 176823065

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cccc2oc3cc4c(nc3c12)oc1c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)[c-]ccc14.[Ir]
InChIInChI=1S/C43H34N3O2.C15H16N.Ir/c1-24(2)31-21-28(27-14-7-6-8-15-27)22-32(25(3)4)40(31)46-35-19-10-9-18-34(35)44-42(46)30-17-12-16-29-33-23-37-39(45-43(33)48-41(29)30)38-26(5)13-11-20-36(38)47-37;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-16,18-25H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyCXFZJAGRRLBGQJ-YLSPSJLGSA-N
MW1030.30 g/mol
LogP15.75
Rot. Bonds7

About CID 176823065

CID 176823065 (PubChem CID 176823065) has the molecular formula C58H50IrN4O2-2 and a molecular weight of 1030.30 g/mol.

Molecular Properties

Compound NameCID 176823065
PubChem CID176823065
Molecular FormulaC58H50IrN4O2-2
Molecular Weight1030.30 g/mol
Exact Mass1030.38
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cccc2oc3cc4c(nc3c12)oc1c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)[c-]ccc14.[Ir]
InChIInChI=1S/C43H34N3O2.C15H16N.Ir/c1-24(2)31-21-28(27-14-7-6-8-15-27)22-32(25(3)4)40(31)46-35-19-10-9-18-34(35)44-42(46)30-17-12-16-29-33-23-37-39(45-43(33)48-41(29)30)38-26(5)13-11-20-36(38)47-37;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-16,18-25H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyCXFZJAGRRLBGQJ-YLSPSJLGSA-N
XLogP15.75
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.30
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 176823065 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

4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176583831
CID 176823231
CID 176823231
CID 176624390
CID 176624390
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-f][1,3]benzoxazol-7-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752075
CID 171461717
CID 171461717
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 176823191
CID 176823191
CID 177264559
CID 177264559
CID 176817338
CID 176817338
CID 176624392
CID 176624392
CID 176823381
CID 176823381
CID 176724428
CID 176724428

Frequently Asked Questions

What is the IUPAC name of CID 176823065?
The IUPAC name of CID 176823065 (CID 176823065) is not available.
What is the SMILES notation for CID 176823065?
The canonical SMILES for CID 176823065 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cccc2oc3cc4c(nc3c12)oc1c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)[c-]ccc14.[Ir].
What is the InChIKey of CID 176823065?
The InChIKey is CXFZJAGRRLBGQJ-YLSPSJLGSA-N. The full InChI is InChI=1S/C43H34N3O2.C15H16N.Ir/c1-24(2)31-21-28(27-14-7-6-8-15-27)22-32(25(3)4)40(31)46-35-19-10-9-18-34(35)44-42(46)30-17-12-16-29-33-23-37-39(45-43(33)48-41(29)30)38-26(5)13-11-20-36(38)47-37;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-16,18-25H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;.
What are the key properties of CID 176823065?
CID 176823065 has a molecular weight of 1030.30 g/mol, XLogP of 15.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176823065 is sourced from PubChem (CID 176823065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).