CID 157218385

C136H110Ir3N8O4PtS2-2 — CID 157218385

About CID 157218385

CID 157218385 (PubChem CID 157218385) has the molecular formula C136H110Ir3N8O4PtS2-2 and a molecular weight of 2769.37 g/mol.

Molecular Properties

• Compound Name: CID 157218385
• PubChem CID: 157218385
• Molecular Formula: C136H110Ir3N8O4PtS2-2
• Molecular Weight: 2769.37 g/mol
• Exact Mass: 2769.75
• IUPAC Name: —
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(c2ccccc2)c2ccc(-c3ccccn3)[c-]c2N2c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc1c32.[2H]c1c([2H])c(C)c(-c2c([2H])n3c4c5c(c([2H])c([2H])c([2H])c5c5c([2H])c(C)c([2H])c([2H])c5[n+]24)C3)c(C([2H])([2H])[2H])c1[2H].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1nccc2sccc12
• InChI: InChI=1S/C49H33N3.C25H21N2.C21H18NS.C18H14N.C13H8NS.2C5H8O2.3Ir.Pt/c1-48(36-16-5-2-6-17-36)39-28-26-34(43-24-11-13-30-50-43)32-45(39)52-46-33-35(44-25-12-14-31-51-44)27-29-40(46)49(37-18-7-3-8-19-37,38-20-9-4-10-21-38)42-23-15-22-41(48)47(42)52;1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-21(2,3)15-10-8-14(9-11-15)19-17-12-13-23-20(17)16-6-4-5-7-18(16)22-19;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;2*1-4(6)3-5(2)7;;;;/h2-31H,1H3;4-12,14H,13H2,1-3H3;4-8,10-13H,1-3H3;3-6,8-11H,1-2H3;1-4,6-9H;2*3,6H,1-2H3;;;;/q-2;+1;3*-1;;;;;;+2/i;2D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,14D
• InChIKey: JJNQTZFVQMMJCF-JPPVILSSSA-N
• XLogP: 33.12
• TPSA: 151.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2769.37
LogP ≤ 5	33.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157218385?

The IUPAC name of CID 157218385 (CID 157218385) is not available.

What is the SMILES notation for CID 157218385?

The canonical SMILES for CID 157218385 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(c2ccccc2)c2ccc(-c3ccccn3)[c-]c2N2c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc1c32.[2H]c1c([2H])c(C)c(-c2c([2H])n3c4c5c(c([2H])c([2H])c([2H])c5c5c([2H])c(C)c([2H])c([2H])c5[n+]24)C3)c(C([2H])([2H])[2H])c1[2H].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1nccc2sccc12.

What is the InChIKey of CID 157218385?

The InChIKey is JJNQTZFVQMMJCF-JPPVILSSSA-N. The full InChI is InChI=1S/C49H33N3.C25H21N2.C21H18NS.C18H14N.C13H8NS.2C5H8O2.3Ir.Pt/c1-48(36-16-5-2-6-17-36)39-28-26-34(43-24-11-13-30-50-43)32-45(39)52-46-33-35(44-25-12-14-31-51-44)27-29-40(46)49(37-18-7-3-8-19-37,38-20-9-4-10-21-38)42-23-15-22-41(48)47(42)52;1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-21(2,3)15-10-8-14(9-11-15)19-17-12-13-23-20(17)16-6-4-5-7-18(16)22-19;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;2*1-4(6)3-5(2)7;;;;/h2-31H,1H3;4-12,14H,13H2,1-3H3;4-8,10-13H,1-3H3;3-6,8-11H,1-2H3;1-4,6-9H;2*3,6H,1-2H3;;;;/q-2;+1;3*-1;;;;;;+2/i;2D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,14D;;;;;;;;;.

What are the key properties of CID 157218385?

CID 157218385 has a molecular weight of 2769.37 g/mol, XLogP of 33.12, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157218385 is sourced from PubChem (CID 157218385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).