CID 176814788

C71H62IrN4O-2 — CID 176814788

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1ccc2c(ccc3cc4c(cc32)oc2c(-c3nc5ccccc5n3-c3c(C(C)C)cc(-c5ccccc5)cc3C(C)C)[c-]ccc24)c1.[Ir]
InChIInChI=1S/C46H37N2O.C25H25N2.Ir/c1-27(2)37-24-33(30-12-7-6-8-13-30)25-38(28(3)4)44(37)48-42-17-10-9-16-41(42)47-46(48)36-15-11-14-35-40-23-32-20-19-31-22-29(5)18-21-34(31)39(32)26-43(40)49-45(35)36;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;/h6-14,16-28H,1-5H3;5-11,13-18H,1-4H3;/q2*-1;/i5D3;;
InChIKeyCQJMWUPCVPRJJI-YLSPSJLGSA-N
MW1182.54 g/mol
LogP19.66
Rot. Bonds10

About CID 176814788

CID 176814788 (PubChem CID 176814788) has the molecular formula C71H62IrN4O-2 and a molecular weight of 1182.54 g/mol.

Molecular Properties

Compound NameCID 176814788
PubChem CID176814788
Molecular FormulaC71H62IrN4O-2
Molecular Weight1182.54 g/mol
Exact Mass1182.48
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1ccc2c(ccc3cc4c(cc32)oc2c(-c3nc5ccccc5n3-c3c(C(C)C)cc(-c5ccccc5)cc3C(C)C)[c-]ccc24)c1.[Ir]
InChIInChI=1S/C46H37N2O.C25H25N2.Ir/c1-27(2)37-24-33(30-12-7-6-8-13-30)25-38(28(3)4)44(37)48-42-17-10-9-16-41(42)47-46(48)36-15-11-14-35-40-23-32-20-19-31-22-29(5)18-21-34(31)39(32)26-43(40)49-45(35)36;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;/h6-14,16-28H,1-5H3;5-11,13-18H,1-4H3;/q2*-1;/i5D3;;
InChIKeyCQJMWUPCVPRJJI-YLSPSJLGSA-N
XLogP19.66
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.54
LogP ≤ 519.66
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

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 176814768
CID 176814768
CID 171461561
CID 171461561
CID 176624392
CID 176624392
CID 176817408
CID 176817408
iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168844909
CID 176814972
CID 176814972
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 170941208
CID 156658638
CID 156658638
CID 176814998
CID 176814998
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 167338965
CID 171461717
CID 171461717

Frequently Asked Questions

What is the IUPAC name of CID 176814788?
The IUPAC name of CID 176814788 (CID 176814788) is not available.
What is the SMILES notation for CID 176814788?
The canonical SMILES for CID 176814788 is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1ccc2c(ccc3cc4c(cc32)oc2c(-c3nc5ccccc5n3-c3c(C(C)C)cc(-c5ccccc5)cc3C(C)C)[c-]ccc24)c1.[Ir].
What is the InChIKey of CID 176814788?
The InChIKey is CQJMWUPCVPRJJI-YLSPSJLGSA-N. The full InChI is InChI=1S/C46H37N2O.C25H25N2.Ir/c1-27(2)37-24-33(30-12-7-6-8-13-30)25-38(28(3)4)44(37)48-42-17-10-9-16-41(42)47-46(48)36-15-11-14-35-40-23-32-20-19-31-22-29(5)18-21-34(31)39(32)26-43(40)49-45(35)36;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;/h6-14,16-28H,1-5H3;5-11,13-18H,1-4H3;/q2*-1;/i5D3;;.
What are the key properties of CID 176814788?
CID 176814788 has a molecular weight of 1182.54 g/mol, XLogP of 19.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176814788 is sourced from PubChem (CID 176814788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).