CID 158348147

C115H122F4Ir3N9O4Pt2-3 — CID 158348147

About CID 158348147

CID 158348147 (PubChem CID 158348147) has the molecular formula C115H122F4Ir3N9O4Pt2-3 and a molecular weight of 2737.10 g/mol.

Molecular Properties

• Compound Name: CID 158348147
• PubChem CID: 158348147
• Molecular Formula: C115H122F4Ir3N9O4Pt2-3
• Molecular Weight: 2737.10 g/mol
• Exact Mass: 2737.78
• 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.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Pt+2].[Pt]
• InChI: InChI=1S/C36H44N4.C36H48N2O2.C16H8F2N.2C11H7FN.C5H8O2.3Ir.2Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-33(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;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-4(6)3-5(2)7;;;;;/h17-20H,9-16H2,1-8H3;13-22,39-40H,1-12H3;1-4,6-9H;2*1-4,6-8H;3,6H,1-2H3;;;;;/q-2;;3*-1;;;;;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;37-21+,38-22+
• InChIKey: JJYDZBMFICYOCR-VPIARPAYSA-N
• XLogP: 29.63
• TPSA: 195.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2737.10
LogP ≤ 5	29.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 158348147?

The IUPAC name of CID 158348147 (CID 158348147) is not available.

What is the SMILES notation for CID 158348147?

The canonical SMILES for CID 158348147 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.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Pt+2].[Pt].

What is the InChIKey of CID 158348147?

The InChIKey is JJYDZBMFICYOCR-VPIARPAYSA-N. The full InChI is InChI=1S/C36H44N4.C36H48N2O2.C16H8F2N.2C11H7FN.C5H8O2.3Ir.2Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-33(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;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-4(6)3-5(2)7;;;;;/h17-20H,9-16H2,1-8H3;13-22,39-40H,1-12H3;1-4,6-9H;2*1-4,6-8H;3,6H,1-2H3;;;;;/q-2;;3*-1;;;;;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;37-21+,38-22+;;;;;;;;;.

What are the key properties of CID 158348147?

CID 158348147 has a molecular weight of 2737.10 g/mol, XLogP of 29.63, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158348147 is sourced from PubChem (CID 158348147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).