CID 157490248

C148H138F4Ir6N8O11Pt-6 — CID 157490248

About CID 157490248

CID 157490248 (PubChem CID 157490248) has the molecular formula C148H138F4Ir6N8O11Pt-6 and a molecular weight of 3629.15 g/mol.

Molecular Properties

• Compound Name: CID 157490248
• PubChem CID: 157490248
• Molecular Formula: C148H138F4Ir6N8O11Pt-6
• Molecular Weight: 3629.15 g/mol
• Exact Mass: 3631.79
• IUPAC Name: —
• SMILES: CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)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.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C36H48N2O2.C19H12N.C17H12N.C16H8F2N.C15H10N.2C11H7FN.C8H10O3.3C5H8O2.6Ir.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;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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-5(9)8-6(10)3-2-4-7(8)11;3*1-4(6)3-5(2)7;;;;;;;/h13-22,39-40H,1-12H3;1-8,10-13H;1-9,11-13H;1-4,6-9H;1-7,9-11H;2*1-4,6-8H;10H,2-4H2,1H3;3*3,6H,1-2H3;;;;;;;/q;6*-1;;;;;;;;;;;/b37-21+,38-22+
• InChIKey: VPTLZCVSMUGEDJ-LBHPGYFVSA-N
• XLogP: 36.33
• TPSA: 308.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3629.15
LogP ≤ 5	36.33
H-Bond Donors ≤ 5	6
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 157490248?

The IUPAC name of CID 157490248 (CID 157490248) is not available.

What is the SMILES notation for CID 157490248?

The canonical SMILES for CID 157490248 is CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)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.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of CID 157490248?

The InChIKey is VPTLZCVSMUGEDJ-LBHPGYFVSA-N. The full InChI is InChI=1S/C36H48N2O2.C19H12N.C17H12N.C16H8F2N.C15H10N.2C11H7FN.C8H10O3.3C5H8O2.6Ir.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;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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-5(9)8-6(10)3-2-4-7(8)11;3*1-4(6)3-5(2)7;;;;;;;/h13-22,39-40H,1-12H3;1-8,10-13H;1-9,11-13H;1-4,6-9H;1-7,9-11H;2*1-4,6-8H;10H,2-4H2,1H3;3*3,6H,1-2H3;;;;;;;/q;6*-1;;;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;;;.

What are the key properties of CID 157490248?

CID 157490248 has a molecular weight of 3629.15 g/mol, XLogP of 36.33, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157490248 is sourced from PubChem (CID 157490248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).