CID 176814998

C₅₅H₄₉IrN₃O-2 — CID 176814998

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 Name: CID 176814998
• PubChem CID: 176814998
• Molecular Formula: C₅₅H₄₉IrN₃O-2
• Molecular Weight: 965.26 g/mol
• Exact Mass: 965.38
• IUPAC Name: —
• SMILES: 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]
• InChI: 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
• InChIKey: DPIICBLMXNMNDZ-ACFWAZBHSA-N
• XLogP: 15.00
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.26
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 176814998 — identifiers, structure, computed properties (public domain)

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