CID 157434396

C136H114F12Ir7N10O6Pt-8 — CID 157434396

About CID 157434396

CID 157434396 (PubChem CID 157434396) has the molecular formula C136H114F12Ir7N10O6Pt-8 and a molecular weight of 3753.04 g/mol.

Molecular Properties

• Compound Name: CID 157434396
• PubChem CID: 157434396
• Molecular Formula: C136H114F12Ir7N10O6Pt-8
• Molecular Weight: 3753.04 g/mol
• Exact Mass: 3756.58
• 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)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.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt]
• InChI: InChI=1S/C36H48N2O2.C16H8F2N.C12H8F2NO.C12H9FNO.2C11H6F2N.3C11H7FN.C5H8O2.7Ir.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;13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;2*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;1,3-6,16H,7H2;1,3-7,15H,8H2;2*1-4,6-7H;3*1-4,6-8H;3,6H,1-2H3;;;;;;;;/q;8*-1;;;;;;;;;/b37-21+,38-22+
• InChIKey: NIUNSUJWADVQIY-LBHPGYFVSA-N
• XLogP: 33.18
• TPSA: 246.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3753.04
LogP ≤ 5	33.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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 157434396?

The IUPAC name of CID 157434396 (CID 157434396) is not available.

What is the SMILES notation for CID 157434396?

The canonical SMILES for CID 157434396 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)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.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].

What is the InChIKey of CID 157434396?

The InChIKey is NIUNSUJWADVQIY-LBHPGYFVSA-N. The full InChI is InChI=1S/C36H48N2O2.C16H8F2N.C12H8F2NO.C12H9FNO.2C11H6F2N.3C11H7FN.C5H8O2.7Ir.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;13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;2*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;1,3-6,16H,7H2;1,3-7,15H,8H2;2*1-4,6-7H;3*1-4,6-8H;3,6H,1-2H3;;;;;;;;/q;8*-1;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;;;.

What are the key properties of CID 157434396?

CID 157434396 has a molecular weight of 3753.04 g/mol, XLogP of 33.18, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157434396 is sourced from PubChem (CID 157434396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).