CID 158078780

C126H114F3Ir3N8O6Pt-3 — CID 158078780

About CID 158078780

CID 158078780 (PubChem CID 158078780) has the molecular formula C126H114F3Ir3N8O6Pt-3 and a molecular weight of 2665.07 g/mol.

Molecular Properties

• Compound Name: CID 158078780
• PubChem CID: 158078780
• Molecular Formula: C126H114F3Ir3N8O6Pt-3
• Molecular Weight: 2665.07 g/mol
• Exact Mass: 2665.74
• IUPAC Name: —
• SMILES: C.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(-c2[c-]cccc2)nc1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1
• InChI: InChI=1S/C30H32N2O2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.CH4.3Ir.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;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;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;1-17H,18H2;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;1H4;;;;/q;+1;4*-1
• InChIKey: UYTYOCDZCZRLPL-UHFFFAOYSA-N
• XLogP: 31.28
• TPSA: 199.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2665.07
LogP ≤ 5	31.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158078780?

The IUPAC name of CID 158078780 (CID 158078780) is not available.

What is the SMILES notation for CID 158078780?

The canonical SMILES for CID 158078780 is C.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(-c2[c-]cccc2)nc1.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.

What is the InChIKey of CID 158078780?

The InChIKey is UYTYOCDZCZRLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.CH4.3Ir.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;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;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;1-17H,18H2;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;1H4;;;;/q;+1;4*-1;;;;;;;.

What are the key properties of CID 158078780?

CID 158078780 has a molecular weight of 2665.07 g/mol, XLogP of 31.28, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158078780 is sourced from PubChem (CID 158078780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).