CID 176814998

C55H49IrN3O-2 — CID 176814998

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)C.[Ir]
InChIInChI=1S/C30H24NO.C25H25N2.Ir/c1-18(2)13-22-15-28(31-17-19(22)3)25-10-6-9-24-27-14-21-12-11-20-7-4-5-8-23(20)26(21)16-29(27)32-30(24)25;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;/h4-9,11-12,14-18H,13H2,1-3H3;5-11,13-18H,1-4H3;/q2*-1;/i3D3,13D2;;
InChIKeyDPIICBLMXNMNDZ-ACFWAZBHSA-N
MW965.26 g/mol
LogP15.00
Rot. Bonds8

About CID 176814998

CID 176814998 (PubChem CID 176814998) has the molecular formula C55H49IrN3O-2 and a molecular weight of 965.26 g/mol.

Molecular Properties

Compound NameCID 176814998
PubChem CID176814998
Molecular FormulaC55H49IrN3O-2
Molecular Weight965.26 g/mol
Exact Mass965.38
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)C.[Ir]
InChIInChI=1S/C30H24NO.C25H25N2.Ir/c1-18(2)13-22-15-28(31-17-19(22)3)25-10-6-9-24-27-14-21-12-11-20-7-4-5-8-23(20)26(21)16-29(27)32-30(24)25;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;/h4-9,11-12,14-18H,13H2,1-3H3;5-11,13-18H,1-4H3;/q2*-1;/i3D3,13D2;;
InChIKeyDPIICBLMXNMNDZ-ACFWAZBHSA-N
XLogP15.00
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.26
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 176814972
CID 176814972
CID 176814932
CID 176814932
4-(1,1-dideuterio-2-methylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170941221
CID 176814788
CID 176814788
CID 176814873
CID 176814873
CID 156658638
CID 156658638
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
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
CID 177076014
4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
CID 177076077
CID 176814768
CID 176814768
1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784473
CID 171461561
CID 171461561

Frequently Asked Questions

What is the IUPAC name of CID 176814998?
The IUPAC name of CID 176814998 (CID 176814998) is not available.
What is the SMILES notation for CID 176814998?
The canonical SMILES for CID 176814998 is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)C.[Ir].
What is the InChIKey of CID 176814998?
The InChIKey is DPIICBLMXNMNDZ-ACFWAZBHSA-N. The full InChI is InChI=1S/C30H24NO.C25H25N2.Ir/c1-18(2)13-22-15-28(31-17-19(22)3)25-10-6-9-24-27-14-21-12-11-20-7-4-5-8-23(20)26(21)16-29(27)32-30(24)25;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;/h4-9,11-12,14-18H,13H2,1-3H3;5-11,13-18H,1-4H3;/q2*-1;/i3D3,13D2;;.
What are the key properties of CID 176814998?
CID 176814998 has a molecular weight of 965.26 g/mol, XLogP of 15.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176814998 is sourced from PubChem (CID 176814998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).