CID 176823191

C61H54IrN4O-2 — CID 176823191

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[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.C15H16N.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;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h7-21,23-27H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3,6D3;;
InChIKeyWPLFXHJTZMPUGM-NWXAPCBASA-N
MW1057.38 g/mol
LogP16.47
Rot. Bonds8

About CID 176823191

CID 176823191 (PubChem CID 176823191) has the molecular formula C61H54IrN4O-2 and a molecular weight of 1057.38 g/mol.

Molecular Properties

Compound NameCID 176823191
PubChem CID176823191
Molecular FormulaC61H54IrN4O-2
Molecular Weight1057.38 g/mol
Exact Mass1057.43
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[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.C15H16N.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;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h7-21,23-27H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3,6D3;;
InChIKeyWPLFXHJTZMPUGM-NWXAPCBASA-N
XLogP16.47
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.38
LogP ≤ 516.47
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 176823231
CID 176823231
CID 176823412
CID 176823412
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 176817338
CID 176817338
CID 176823065
CID 176823065
CID 176724361
CID 176724361
CID 177303095
CID 177303095
CID 177303184
CID 177303184
CID 176817330
CID 176817330
CID 176823381
CID 176823381
CID 176724428
CID 176724428
CID 176823042
CID 176823042

Frequently Asked Questions

What is the IUPAC name of CID 176823191?
The IUPAC name of CID 176823191 (CID 176823191) is not available.
What is the SMILES notation for CID 176823191?
The canonical SMILES for CID 176823191 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[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 176823191?
The InChIKey is WPLFXHJTZMPUGM-NWXAPCBASA-N. The full InChI is InChI=1S/C46H38N3O.C15H16N.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;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h7-21,23-27H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3,6D3;;.
What are the key properties of CID 176823191?
CID 176823191 has a molecular weight of 1057.38 g/mol, XLogP of 16.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176823191 is sourced from PubChem (CID 176823191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).