CID 176814802

C65H58IrN4O+ — CID 176814802

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2[n-]c3ccccc3[n+]2-c2c(C(C)C)cccc2C(C)C)c2oc3cc4ccc5ccccc5c4cc3c12.[Ir+3]
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)37-33-22-32-27(21-36(33)43-39(31)37)19-18-26-11-6-7-12-30(26)32;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;+3/i5D3;;
InChIKeyPMJIDDKPZSAQBY-YLSPSJLGSA-N
MW1106.44 g/mol
LogP17.04
Rot. Bonds9

About CID 176814802

CID 176814802 (PubChem CID 176814802) has the molecular formula C65H58IrN4O+ and a molecular weight of 1106.44 g/mol.

Molecular Properties

Compound NameCID 176814802
PubChem CID176814802
Molecular FormulaC65H58IrN4O+
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(-c2[n-]c3ccccc3[n+]2-c2c(C(C)C)cccc2C(C)C)c2oc3cc4ccc5ccccc5c4cc3c12.[Ir+3]
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)37-33-22-32-27(21-36(33)43-39(31)37)19-18-26-11-6-7-12-30(26)32;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;+3/i5D3;;
InChIKeyPMJIDDKPZSAQBY-YLSPSJLGSA-N
XLogP17.04
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.44
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 176814873
CID 176814873
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 176814972
CID 176814972
CID 176814998
CID 176814998
CID 176814788
CID 176814788
CID 177303095
CID 177303095
CID 156658638
CID 156658638
CID 176814768
CID 176814768
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784485
CID 176814932
CID 176814932
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

Frequently Asked Questions

What is the IUPAC name of CID 176814802?
The IUPAC name of CID 176814802 (CID 176814802) is not available.
What is the SMILES notation for CID 176814802?
The canonical SMILES for CID 176814802 is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2[n-]c3ccccc3[n+]2-c2c(C(C)C)cccc2C(C)C)c2oc3cc4ccc5ccccc5c4cc3c12.[Ir+3].
What is the InChIKey of CID 176814802?
The InChIKey is PMJIDDKPZSAQBY-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)37-33-22-32-27(21-36(33)43-39(31)37)19-18-26-11-6-7-12-30(26)32;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;+3/i5D3;;.
What are the key properties of CID 176814802?
CID 176814802 has a molecular weight of 1106.44 g/mol, XLogP of 17.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176814802 is sourced from PubChem (CID 176814802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).