CID 162003134

C125H108F10Ir6N9O5Pt-7 — CID 162003134

About CID 162003134

CID 162003134 (PubChem CID 162003134) has the molecular formula C125H108F10Ir6N9O5Pt-7 and a molecular weight of 3354.66 g/mol.

Molecular Properties

• Compound Name: CID 162003134
• PubChem CID: 162003134
• Molecular Formula: C125H108F10Ir6N9O5Pt-7
• Molecular Weight: 3354.66 g/mol
• Exact Mass: 3357.58
• IUPAC Name: —
• SMILES: CC(=O)C=C(C)O.CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[CH2-]c1cc(F)cc(F)c1-c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt]
• InChI: InChI=1S/C36H48N2O2.C16H8F2N.C12H8F2N.C12H9FNO.C11H6F2N.3C11H7FN.C5H8O2.6Ir.Pt/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-8-6-9(13)7-10(14)12(8)11-4-2-3-5-15-11;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-4(6)3-5(2)7;;;;;;;/h13-22,39-40H,1-12H3;1-4,6-9H;2-7H,1H2;1,3-7,15H,8H2;1-4,6-7H;3*1-4,6-8H;3,6H,1-2H3;;;;;;;/q;7*-1;;;;;;;;/b37-21+,38-22+
• InChIKey: XTQHEBMNJLFCHK-WXFAQDAYSA-N
• XLogP: 31.24
• TPSA: 212.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3354.66
LogP ≤ 5	31.24
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162003134?

The IUPAC name of CID 162003134 (CID 162003134) is not available.

What is the SMILES notation for CID 162003134?

The canonical SMILES for CID 162003134 is CC(=O)C=C(C)O.CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[CH2-]c1cc(F)cc(F)c1-c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].

What is the InChIKey of CID 162003134?

The InChIKey is XTQHEBMNJLFCHK-WXFAQDAYSA-N. The full InChI is InChI=1S/C36H48N2O2.C16H8F2N.C12H8F2N.C12H9FNO.C11H6F2N.3C11H7FN.C5H8O2.6Ir.Pt/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-8-6-9(13)7-10(14)12(8)11-4-2-3-5-15-11;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-4(6)3-5(2)7;;;;;;;/h13-22,39-40H,1-12H3;1-4,6-9H;2-7H,1H2;1,3-7,15H,8H2;1-4,6-7H;3*1-4,6-8H;3,6H,1-2H3;;;;;;;/q;7*-1;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;.

What are the key properties of CID 162003134?

CID 162003134 has a molecular weight of 3354.66 g/mol, XLogP of 31.24, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162003134 is sourced from PubChem (CID 162003134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).