CID 176724428

C62H57IrN3O2-2 — CID 176724428

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc(C(C)(C)C)c3c2oc2c3ccc3oc4ccccc4c32)nc2ccccc21.[Ir]
InChIInChI=1S/C47H41N2O2.C15H16N.Ir/c1-27(2)34-25-30(29-15-9-8-10-16-29)26-35(28(3)4)43(34)49-38-19-13-12-18-37(38)48-46(49)33-21-23-36(47(5,6)7)41-32-22-24-40-42(44(32)51-45(33)41)31-17-11-14-20-39(31)50-40;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-20,22-28H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyVIYCBWHQCCRPFC-UHFFFAOYSA-N
MW1068.37 g/mol
LogP17.35
Rot. Bonds6

About CID 176724428

CID 176724428 (PubChem CID 176724428) has the molecular formula C62H57IrN3O2-2 and a molecular weight of 1068.37 g/mol.

Molecular Properties

Compound NameCID 176724428
PubChem CID176724428
Molecular FormulaC62H57IrN3O2-2
Molecular Weight1068.37 g/mol
Exact Mass1068.41
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc(C(C)(C)C)c3c2oc2c3ccc3oc4ccccc4c32)nc2ccccc21.[Ir]
InChIInChI=1S/C47H41N2O2.C15H16N.Ir/c1-27(2)34-25-30(29-15-9-8-10-16-29)26-35(28(3)4)43(34)49-38-19-13-12-18-37(38)48-46(49)33-21-23-36(47(5,6)7)41-32-22-24-40-42(44(32)51-45(33)41)31-17-11-14-20-39(31)50-40;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-20,22-28H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyVIYCBWHQCCRPFC-UHFFFAOYSA-N
XLogP17.35
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.37
LogP ≤ 517.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 176724428 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 176624390
CID 176624390
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 176724361
CID 176724361
CID 176823231
CID 176823231
CID 171461717
CID 171461717
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
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 176823065
CID 176823065
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
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752028
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
CID 177264559
CID 177264559

Frequently Asked Questions

What is the IUPAC name of CID 176724428?
The IUPAC name of CID 176724428 (CID 176724428) is not available.
What is the SMILES notation for CID 176724428?
The canonical SMILES for CID 176724428 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc(C(C)(C)C)c3c2oc2c3ccc3oc4ccccc4c32)nc2ccccc21.[Ir].
What is the InChIKey of CID 176724428?
The InChIKey is VIYCBWHQCCRPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N2O2.C15H16N.Ir/c1-27(2)34-25-30(29-15-9-8-10-16-29)26-35(28(3)4)43(34)49-38-19-13-12-18-37(38)48-46(49)33-21-23-36(47(5,6)7)41-32-22-24-40-42(44(32)51-45(33)41)31-17-11-14-20-39(31)50-40;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-20,22-28H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 176724428?
CID 176724428 has a molecular weight of 1068.37 g/mol, XLogP of 17.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176724428 is sourced from PubChem (CID 176724428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).