CID 176814873

C65H58IrN4O-2 — CID 176814873

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cccc2C(C)C)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C40H33N2O.C25H25N2.Ir/c1-23(2)28-13-10-14-29(24(3)4)38(28)42-35-16-9-8-15-34(35)41-40(42)31-20-17-25(5)37-33-21-27-19-18-26-11-6-7-12-30(26)32(27)22-36(33)43-39(31)37;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h6-19,21-24H,1-5H3;5-11,13-18H,1-4H3;/q2*-1;/i5D3;;
InChIKeyAYZBTZXNTRMXHD-YLSPSJLGSA-N
MW1106.44 g/mol
LogP17.99
Rot. Bonds9

About CID 176814873

CID 176814873 (PubChem CID 176814873) has the molecular formula C65H58IrN4O-2 and a molecular weight of 1106.44 g/mol.

Molecular Properties

Compound NameCID 176814873
PubChem CID176814873
Molecular FormulaC65H58IrN4O-2
Molecular Weight1106.44 g/mol
Exact Mass1106.44
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cccc2C(C)C)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C40H33N2O.C25H25N2.Ir/c1-23(2)28-13-10-14-29(24(3)4)38(28)42-35-16-9-8-15-34(35)41-40(42)31-20-17-25(5)37-33-21-27-19-18-26-11-6-7-12-30(26)32(27)22-36(33)43-39(31)37;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h6-19,21-24H,1-5H3;5-11,13-18H,1-4H3;/q2*-1;/i5D3;;
InChIKeyAYZBTZXNTRMXHD-YLSPSJLGSA-N
XLogP17.99
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.44
LogP ≤ 517.99
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

1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176751389
CID 176814802
CID 176814802
CID 176814972
CID 176814972
CID 176814788
CID 176814788
CID 176814998
CID 176814998
CID 176814768
CID 176814768
4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 170941177
5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 170941245
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 176814932
CID 176814932
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339169
CID 177303095
CID 177303095

Frequently Asked Questions

What is the IUPAC name of CID 176814873?
The IUPAC name of CID 176814873 (CID 176814873) is not available.
What is the SMILES notation for CID 176814873?
The canonical SMILES for CID 176814873 is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cccc2C(C)C)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir].
What is the InChIKey of CID 176814873?
The InChIKey is AYZBTZXNTRMXHD-YLSPSJLGSA-N. The full InChI is InChI=1S/C40H33N2O.C25H25N2.Ir/c1-23(2)28-13-10-14-29(24(3)4)38(28)42-35-16-9-8-15-34(35)41-40(42)31-20-17-25(5)37-33-21-27-19-18-26-11-6-7-12-30(26)32(27)22-36(33)43-39(31)37;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h6-19,21-24H,1-5H3;5-11,13-18H,1-4H3;/q2*-1;/i5D3;;.
What are the key properties of CID 176814873?
CID 176814873 has a molecular weight of 1106.44 g/mol, XLogP of 17.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176814873 is sourced from PubChem (CID 176814873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).