CID 159915211

C139H127GeIr2N9O4Pt — CID 159915211

About CID 159915211

CID 159915211 (PubChem CID 159915211) has the molecular formula C139H127GeIr2N9O4Pt and a molecular weight of 2651.80 g/mol.

Molecular Properties

• Compound Name: CID 159915211
• PubChem CID: 159915211
• Molecular Formula: C139H127GeIr2N9O4Pt
• Molecular Weight: 2651.80 g/mol
• Exact Mass: 2652.89
• IUPAC Name: —
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(c2ccccc2)c2ccc(-c3ccccn3)[c-]c2N2c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc1c32.C[Ge](C)(C)c1ccc2[n+](c1)Cc1ccccc1-2.Cc1[c-]c(-c2nccc3c(C(C)C)cc(C(C)C)cc23)cc(C)c1.Cc1cnc2c3[c-]cccc3c3ccccc3c2n1.[2H]C1=C([2H])C([2H])C2Cn3c([2H])c(-c4c(C)c([2H])c([2H])c([2H])c4C([2H])([2H])[2H])[n+]4c5cc([2H])c(C)c([2H])c5c1c2c34.[Ir].[Ir].[Pt+2]
• InChI: InChI=1S/C49H33N3.C25H23N2.C23H26N.C17H11N2.C15H18GeN.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;1-14(2)18-12-21(15(3)4)20-7-8-24-23(22(20)13-18)19-10-16(5)9-17(6)11-19;1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;1-16(2,3)13-8-9-15-14-7-5-4-6-12(14)10-17(15)11-13;2*1-4(6)3-5(2)7;;;/h2-31H,1H3;4-7,9-12,14,18H,8,13H2,1-3H3;7-10,12-15H,1-6H3;2-7,9-10H,1H3;4-9,11H,10H2,1-3H3;2*3,6H,1-2H3;;;/q-2;+1;2*-1;+1;;;;;+2/i;2D3,4D,5D,6D,7D,8D,9D,10D,12D,14D
• InChIKey: KYXPMQBYACFOIX-PJJRKQQPSA-N
• XLogP: 31.96
• TPSA: 155.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2651.80
LogP ≤ 5	31.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 159915211?

The IUPAC name of CID 159915211 (CID 159915211) is not available.

What is the SMILES notation for CID 159915211?

The canonical SMILES for CID 159915211 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(c2ccccc2)c2ccc(-c3ccccn3)[c-]c2N2c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc1c32.C[Ge](C)(C)c1ccc2[n+](c1)Cc1ccccc1-2.Cc1[c-]c(-c2nccc3c(C(C)C)cc(C(C)C)cc23)cc(C)c1.Cc1cnc2c3[c-]cccc3c3ccccc3c2n1.[2H]C1=C([2H])C([2H])C2Cn3c([2H])c(-c4c(C)c([2H])c([2H])c([2H])c4C([2H])([2H])[2H])[n+]4c5cc([2H])c(C)c([2H])c5c1c2c34.[Ir].[Ir].[Pt+2].

What is the InChIKey of CID 159915211?

The InChIKey is KYXPMQBYACFOIX-PJJRKQQPSA-N. The full InChI is InChI=1S/C49H33N3.C25H23N2.C23H26N.C17H11N2.C15H18GeN.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;1-14(2)18-12-21(15(3)4)20-7-8-24-23(22(20)13-18)19-10-16(5)9-17(6)11-19;1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;1-16(2,3)13-8-9-15-14-7-5-4-6-12(14)10-17(15)11-13;2*1-4(6)3-5(2)7;;;/h2-31H,1H3;4-7,9-12,14,18H,8,13H2,1-3H3;7-10,12-15H,1-6H3;2-7,9-10H,1H3;4-9,11H,10H2,1-3H3;2*3,6H,1-2H3;;;/q-2;+1;2*-1;+1;;;;;+2/i;2D3,4D,5D,6D,7D,8D,9D,10D,12D,14D;;;;;;;;.

What are the key properties of CID 159915211?

CID 159915211 has a molecular weight of 2651.80 g/mol, XLogP of 31.96, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159915211 is sourced from PubChem (CID 159915211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).