CID 157347418

C139H129F2Ir5N10O9Pt-3 — CID 157347418

About CID 157347418

CID 157347418 (PubChem CID 157347418) has the molecular formula C139H129F2Ir5N10O9Pt-3 and a molecular weight of 3277.78 g/mol.

Molecular Properties

• Compound Name: CID 157347418
• PubChem CID: 157347418
• Molecular Formula: C139H129F2Ir5N10O9Pt-3
• Molecular Weight: 3277.78 g/mol
• Exact Mass: 3279.77
• IUPAC Name: —
• SMILES: CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)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.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.c1ccc(-c2nc3ccccc3nc2-c2ccccn2)cc1.c1ccc(-c2nccc3ccccc23)nc1
• InChI: InChI=1S/C36H48N2O2.C19H13N3.C19H12N.C17H12N.C16H8F2N.C14H10N2.C8H10O3.2C5H8O2.5Ir.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;1-2-8-14(9-3-1)18-19(17-12-6-7-13-20-17)22-16-11-5-4-10-15(16)21-18;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;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;1-2-6-12-11(5-1)8-10-16-14(12)13-7-3-4-9-15-13;1-5(9)8-6(10)3-2-4-7(8)11;2*1-4(6)3-5(2)7;;;;;;/h13-22,39-40H,1-12H3;1-13H;1-8,10-13H;1-9,11-13H;1-4,6-9H;1-10H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;;/q;;3*-1;;;;;;;;;;/b37-21+,38-22+
• InChIKey: BONWYLLDACCMTD-RSBJBPRQSA-N
• XLogP: 33.87
• TPSA: 297.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3277.78
LogP ≤ 5	33.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 157347418?

The IUPAC name of CID 157347418 (CID 157347418) is not available.

What is the SMILES notation for CID 157347418?

The canonical SMILES for CID 157347418 is CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)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.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.c1ccc(-c2nc3ccccc3nc2-c2ccccn2)cc1.c1ccc(-c2nccc3ccccc23)nc1.

What is the InChIKey of CID 157347418?

The InChIKey is BONWYLLDACCMTD-RSBJBPRQSA-N. The full InChI is InChI=1S/C36H48N2O2.C19H13N3.C19H12N.C17H12N.C16H8F2N.C14H10N2.C8H10O3.2C5H8O2.5Ir.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;1-2-8-14(9-3-1)18-19(17-12-6-7-13-20-17)22-16-11-5-4-10-15(16)21-18;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;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;1-2-6-12-11(5-1)8-10-16-14(12)13-7-3-4-9-15-13;1-5(9)8-6(10)3-2-4-7(8)11;2*1-4(6)3-5(2)7;;;;;;/h13-22,39-40H,1-12H3;1-13H;1-8,10-13H;1-9,11-13H;1-4,6-9H;1-10H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;;/q;;3*-1;;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;.

What are the key properties of CID 157347418?

CID 157347418 has a molecular weight of 3277.78 g/mol, XLogP of 33.87, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157347418 is sourced from PubChem (CID 157347418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).