CID 159311765

C₁₂₈H₉₀AlF₁₀Ir₂N₁₈O₅PPt₂-3 — CID 159311765

About CID 159311765

CID 159311765 (PubChem CID 159311765) has the molecular formula C₁₂₈H₉₀AlF₁₀Ir₂N₁₈O₅PPt₂-3 and a molecular weight of 2983.78 g/mol.

Molecular Properties

• Compound Name: CID 159311765
• PubChem CID: 159311765
• Molecular Formula: C₁₂₈H₉₀AlF₁₀Ir₂N₁₈O₅PPt₂-3
• Molecular Weight: 2983.78 g/mol
• Exact Mass: 2983.54
• IUPAC Name: —
• SMILES: CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.O=C(O)c1ccccn1.[AlH]Oc1cccc2cccnc12.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[H]/P=N/[2H].[Ir].[Ir].[Pt+2].[Pt].[c-]1ccccc1-c1nccn1-c1ccccc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C44H32N2.C21H14F6N6.C21H14F2N3O2.C15H11N2.C12H5F2N2.C9H7NO.C6H5NO2.Al.2Ir.H2NP.2Pt.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-19(2,13-5-3-7-17(28-13)32-11-9-15(30-32)20(22,23)24)14-6-4-8-18(29-14)33-12-10-16(31-33)21(25,26)27;1-21(2,17-9-5-7-15(26-17)20(27)28)16-8-4-6-14(25-16)12-10-11-13(22)19(24-3)18(12)23;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6(9)5-3-1-2-4-7-5;;;;1-2;;;/h1-32H;3-10H,1-2H3;4-9,11H,1-2H3,(H,27,28);1-7,9-12H;2-4,6-7H;1-6,11H;1-4H,(H,8,9);;;;1-2H;;;/q;-2;3*-1;;;+1;;;;;+2;/p-1/i/hD
• InChIKey: BVCMBVYUQXFPNZ-DYCDLGHISA-M
• XLogP: 32.02
• TPSA: 266.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2983.78
LogP ≤ 5	32.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159311765?

The IUPAC name of CID 159311765 (CID 159311765) is not available.

What is the SMILES notation for CID 159311765?

The canonical SMILES for CID 159311765 is CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.O=C(O)c1ccccn1.[AlH]Oc1cccc2cccnc12.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[H]/P=N/[2H].[Ir].[Ir].[Pt+2].[Pt].[c-]1ccccc1-c1nccn1-c1ccccc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of CID 159311765?

The InChIKey is BVCMBVYUQXFPNZ-DYCDLGHISA-M. The full InChI is InChI=1S/C44H32N2.C21H14F6N6.C21H14F2N3O2.C15H11N2.C12H5F2N2.C9H7NO.C6H5NO2.Al.2Ir.H2NP.2Pt.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-19(2,13-5-3-7-17(28-13)32-11-9-15(30-32)20(22,23)24)14-6-4-8-18(29-14)33-12-10-16(31-33)21(25,26)27;1-21(2,17-9-5-7-15(26-17)20(27)28)16-8-4-6-14(25-16)12-10-11-13(22)19(24-3)18(12)23;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6(9)5-3-1-2-4-7-5;;;;1-2;;;/h1-32H;3-10H,1-2H3;4-9,11H,1-2H3,(H,27,28);1-7,9-12H;2-4,6-7H;1-6,11H;1-4H,(H,8,9);;;;1-2H;;;/q;-2;3*-1;;;+1;;;;;+2;/p-1/i/hD.

What are the key properties of CID 159311765?

CID 159311765 has a molecular weight of 2983.78 g/mol, XLogP of 32.02, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159311765 is sourced from PubChem (CID 159311765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159311765 — identifiers, structure, computed properties (public domain)

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