CID 158261028

C124H109F3Ir4N8O6Pt-4 — CID 158261028

About CID 158261028

CID 158261028 (PubChem CID 158261028) has the molecular formula C124H109F3Ir4N8O6Pt-4 and a molecular weight of 2828.23 g/mol.

Molecular Properties

• Compound Name: CID 158261028
• PubChem CID: 158261028
• Molecular Formula: C124H109F3Ir4N8O6Pt-4
• Molecular Weight: 2828.23 g/mol
• Exact Mass: 2829.66
• IUPAC Name: —
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2ccccc2)nc1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C30H32N2O2.C23H17N2.C18H14N.C16H9F3N.C15H10N.C12H11N.2C5H8O2.4Ir.Pt/c1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-4-10-19(11-5-1)23-18-22(16-17-24-23)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;;/h7-18,33-34H,1-6H3;1-10,12-18H;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-9H,1H3;2*3,6H,1-2H3;;;;;/q;4*-1
• InChIKey: LRBYLMJHQLYXRD-UHFFFAOYSA-N
• XLogP: 31.39
• TPSA: 208.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2828.23
LogP ≤ 5	31.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158261028?

The IUPAC name of CID 158261028 (CID 158261028) is not available.

What is the SMILES notation for CID 158261028?

The canonical SMILES for CID 158261028 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2ccccc2)nc1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(N(c2ccccc2)c2ccccc2)ccn1.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of CID 158261028?

The InChIKey is LRBYLMJHQLYXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2.C23H17N2.C18H14N.C16H9F3N.C15H10N.C12H11N.2C5H8O2.4Ir.Pt/c1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-4-10-19(11-5-1)23-18-22(16-17-24-23)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;;/h7-18,33-34H,1-6H3;1-10,12-18H;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-9H,1H3;2*3,6H,1-2H3;;;;;/q;4*-1;;;;;;;;.

What are the key properties of CID 158261028?

CID 158261028 has a molecular weight of 2828.23 g/mol, XLogP of 31.39, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158261028 is sourced from PubChem (CID 158261028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).