CID 159200461

C137H114Ir2N8O4PtS2 — CID 159200461

About CID 159200461

CID 159200461 (PubChem CID 159200461) has the molecular formula C137H114Ir2N8O4PtS2 and a molecular weight of 2599.23 g/mol.

Molecular Properties

• Compound Name: CID 159200461
• PubChem CID: 159200461
• Molecular Formula: C137H114Ir2N8O4PtS2
• Molecular Weight: 2599.23 g/mol
• Exact Mass: 2598.85
• 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)c2cccc3c2-c2c4c1cccc4cc[n+]2C3.CC1(c2ccccc2)c2ccc(C3C=CC=C[N-]3)[c-]c2N2c3[c-]c(C4C=CC=C[N-]4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc1c32.[2H]c1c([2H])c(C([2H])([2H])[2H])c(-c2c([2H])n3c4c5c(c([2H])c([2H])c([2H])c5c5c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c5[n+]24)C3)c(C([2H])([2H])[2H])c1[2H].[Ir].[Ir].[Pt+4].[c-]1ccccc1-c1nccc2sccc12
• InChI: InChI=1S/C49H35N3.C25H21N2.C21H18NS.C19H16N.C13H8NS.2C5H8O2.2Ir.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;1-19(2)14-7-3-5-12-9-10-20-11-13-6-4-8-15(19)17(13)18(20)16(12)14;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;;;/h2-31,43-44H,1H3;4-12,14H,13H2,1-3H3;4-8,10-13H,1-3H3;3-10H,11H2,1-2H3;1-4,6-9H;2*3,6H,1-2H3;;;/q-4;+1;-1;+1;-1;;;;;+4/i;1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,14D
• InChIKey: OTXGFNGFABBFQH-CQSHWITQSA-N
• XLogP: 33.44
• TPSA: 144.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2599.23
LogP ≤ 5	33.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 159200461?

The IUPAC name of CID 159200461 (CID 159200461) is not available.

What is the SMILES notation for CID 159200461?

The canonical SMILES for CID 159200461 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2cccc3c2-c2c4c1cccc4cc[n+]2C3.CC1(c2ccccc2)c2ccc(C3C=CC=C[N-]3)[c-]c2N2c3[c-]c(C4C=CC=C[N-]4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc1c32.[2H]c1c([2H])c(C([2H])([2H])[2H])c(-c2c([2H])n3c4c5c(c([2H])c([2H])c([2H])c5c5c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c5[n+]24)C3)c(C([2H])([2H])[2H])c1[2H].[Ir].[Ir].[Pt+4].[c-]1ccccc1-c1nccc2sccc12.

What is the InChIKey of CID 159200461?

The InChIKey is OTXGFNGFABBFQH-CQSHWITQSA-N. The full InChI is InChI=1S/C49H35N3.C25H21N2.C21H18NS.C19H16N.C13H8NS.2C5H8O2.2Ir.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;1-19(2)14-7-3-5-12-9-10-20-11-13-6-4-8-15(19)17(13)18(20)16(12)14;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;;;/h2-31,43-44H,1H3;4-12,14H,13H2,1-3H3;4-8,10-13H,1-3H3;3-10H,11H2,1-2H3;1-4,6-9H;2*3,6H,1-2H3;;;/q-4;+1;-1;+1;-1;;;;;+4/i;1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,10D,11D,12D,14D;;;;;;;;.

What are the key properties of CID 159200461?

CID 159200461 has a molecular weight of 2599.23 g/mol, XLogP of 33.44, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159200461 is sourced from PubChem (CID 159200461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).