CID 176823412

C62H56IrN4O-2 — CID 176823412

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3cccc(C([2H])([2H])[2H])c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3nc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C46H38N3O.C16H18N.Ir/c1-26(2)36-24-33(30-14-8-7-9-15-30)25-37(27(3)4)43(36)49-42-29(6)13-12-18-39(42)47-45(49)35-22-19-28(5)40-38-23-32-21-20-31-16-10-11-17-34(31)41(32)48-46(38)50-44(35)40;1-12-5-7-13(8-6-12)15-11-14(9-10-17-15)16(2,3)4;/h7-21,23-27H,1-6H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3,6D3;1D3;
InChIKeyZLHFIJIMQNPRAG-MWPHFZENSA-N
MW1074.43 g/mol
LogP16.78
Rot. Bonds9

About CID 176823412

CID 176823412 (PubChem CID 176823412) has the molecular formula C62H56IrN4O-2 and a molecular weight of 1074.43 g/mol.

Molecular Properties

Compound NameCID 176823412
PubChem CID176823412
Molecular FormulaC62H56IrN4O-2
Molecular Weight1074.43 g/mol
Exact Mass1074.47
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3cccc(C([2H])([2H])[2H])c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3nc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C46H38N3O.C16H18N.Ir/c1-26(2)36-24-33(30-14-8-7-9-15-30)25-37(27(3)4)43(36)49-42-29(6)13-12-18-39(42)47-45(49)35-22-19-28(5)40-38-23-32-21-20-31-16-10-11-17-34(31)41(32)48-46(38)50-44(35)40;1-12-5-7-13(8-6-12)15-11-14(9-10-17-15)16(2,3)4;/h7-21,23-27H,1-6H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3,6D3;1D3;
InChIKeyZLHFIJIMQNPRAG-MWPHFZENSA-N
XLogP16.78
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.43
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 176823191
CID 176823191
CID 176823231
CID 176823231
CID 177303184
CID 177303184
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 177303100
CID 177303100
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 176817338
CID 176817338
CID 176823065
CID 176823065
CID 176724361
CID 176724361
CID 176624392
CID 176624392
CID 177303095
CID 177303095

Frequently Asked Questions

What is the IUPAC name of CID 176823412?
The IUPAC name of CID 176823412 (CID 176823412) is not available.
What is the SMILES notation for CID 176823412?
The canonical SMILES for CID 176823412 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3cccc(C([2H])([2H])[2H])c3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3nc4c(ccc5ccccc54)cc3c12.[Ir].
What is the InChIKey of CID 176823412?
The InChIKey is ZLHFIJIMQNPRAG-MWPHFZENSA-N. The full InChI is InChI=1S/C46H38N3O.C16H18N.Ir/c1-26(2)36-24-33(30-14-8-7-9-15-30)25-37(27(3)4)43(36)49-42-29(6)13-12-18-39(42)47-45(49)35-22-19-28(5)40-38-23-32-21-20-31-16-10-11-17-34(31)41(32)48-46(38)50-44(35)40;1-12-5-7-13(8-6-12)15-11-14(9-10-17-15)16(2,3)4;/h7-21,23-27H,1-6H3;5-7,9-11H,1-4H3;/q2*-1;/i5D3,6D3;1D3;.
What are the key properties of CID 176823412?
CID 176823412 has a molecular weight of 1074.43 g/mol, XLogP of 16.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176823412 is sourced from PubChem (CID 176823412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).