CID 157446114

C133H140F2Ir3N9O7Pt2-3 — CID 157446114

About CID 157446114

CID 157446114 (PubChem CID 157446114) has the molecular formula C133H140F2Ir3N9O7Pt2-3 and a molecular weight of 2981.44 g/mol.

Molecular Properties

• Compound Name: CID 157446114
• PubChem CID: 157446114
• Molecular Formula: C133H140F2Ir3N9O7Pt2-3
• Molecular Weight: 2981.44 g/mol
• Exact Mass: 2981.90
• IUPAC Name: —
• SMILES: CC(=O)C1=C(O)CCCC1=O.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.[Ir].[Ir].[Ir].[Pt+2].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C36H44N4.C36H48N2O2.C17H12N.C16H8F2N.C15H10N.C8H10O3.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;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-5(9)8-6(10)3-2-4-7(8)11;1-4(6)3-5(2)7;;;;;/h17-20H,9-16H2,1-8H3;13-22,39-40H,1-12H3;1-9,11-13H;1-4,6-9H;1-7,9-11H;10H,2-4H2,1H3;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: ZGWZXUOLYXBUOI-GFTJDWBLSA-N
• XLogP: 33.31
• TPSA: 249.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2981.44
LogP ≤ 5	33.31
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157446114?

The IUPAC name of CID 157446114 (CID 157446114) is not available.

What is the SMILES notation for CID 157446114?

The canonical SMILES for CID 157446114 is CC(=O)C1=C(O)CCCC1=O.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.[Ir].[Ir].[Ir].[Pt+2].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of CID 157446114?

The InChIKey is ZGWZXUOLYXBUOI-GFTJDWBLSA-N. The full InChI is InChI=1S/C36H44N4.C36H48N2O2.C17H12N.C16H8F2N.C15H10N.C8H10O3.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;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-5(9)8-6(10)3-2-4-7(8)11;1-4(6)3-5(2)7;;;;;/h17-20H,9-16H2,1-8H3;13-22,39-40H,1-12H3;1-9,11-13H;1-4,6-9H;1-7,9-11H;10H,2-4H2,1H3;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 157446114?

CID 157446114 has a molecular weight of 2981.44 g/mol, XLogP of 33.31, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157446114 is sourced from PubChem (CID 157446114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).