CID 158431115

C111H112F6Ir3N9O4PPt-4 — CID 158431115

About CID 158431115

CID 158431115 (PubChem CID 158431115) has the molecular formula C111H112F6Ir3N9O4PPt-4 and a molecular weight of 2552.87 g/mol.

Molecular Properties

• Compound Name: CID 158431115
• PubChem CID: 158431115
• Molecular Formula: C111H112F6Ir3N9O4PPt-4
• Molecular Weight: 2552.87 g/mol
• Exact Mass: 2553.70
• IUPAC Name: —
• SMILES: CC(C)(C)Cc1cc2c3ccccc3nn2c2[c-]cccc12.CC(C)(C)Cc1cc2c3ccccc3nn2c2[c-]cccc12.CC(C)(C)Cc1cc2c3ccccc3nn2c2[c-]cccc12.CC(C)(C)c1c[c-]c2c(c1)cc(C(C)(C)C)c1c2nn2ccc(C(C)(C)C)cc12.C[PH+](C)Cc1[c-]cccc1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(O)c1nccc2ccccc12.[Ir].[Ir].[Ir].[Pt]
• InChI: InChI=1S/C27H33N2.3C20H19N2.C10H7NO2.C9H12P.C5H2F6O2.3Ir.Pt/c1-25(2,3)18-10-11-20-17(14-18)15-21(27(7,8)9)23-22-16-19(26(4,5)6)12-13-29(22)28-24(20)23;3*1-20(2,3)13-14-12-19-16-9-4-6-10-17(16)21-22(19)18-11-7-5-8-15(14)18;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;1-10(2)8-9-6-4-3-5-7-9;6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h10,12-16H,1-9H3;3*4-10,12H,13H2,1-3H3;1-6H,(H,12,13);3-6H,8H2,1-2H3;1,12H;;;;/q4*-1;;-1;;;;;/p+1
• InChIKey: NSGCEVRNXMBICJ-UHFFFAOYSA-O
• XLogP: 28.93
• TPSA: 156.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2552.87
LogP ≤ 5	28.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158431115?

The IUPAC name of CID 158431115 (CID 158431115) is not available.

What is the SMILES notation for CID 158431115?

The canonical SMILES for CID 158431115 is CC(C)(C)Cc1cc2c3ccccc3nn2c2[c-]cccc12.CC(C)(C)Cc1cc2c3ccccc3nn2c2[c-]cccc12.CC(C)(C)Cc1cc2c3ccccc3nn2c2[c-]cccc12.CC(C)(C)c1c[c-]c2c(c1)cc(C(C)(C)C)c1c2nn2ccc(C(C)(C)C)cc12.C[PH+](C)Cc1[c-]cccc1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(O)c1nccc2ccccc12.[Ir].[Ir].[Ir].[Pt].

What is the InChIKey of CID 158431115?

The InChIKey is NSGCEVRNXMBICJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33N2.3C20H19N2.C10H7NO2.C9H12P.C5H2F6O2.3Ir.Pt/c1-25(2,3)18-10-11-20-17(14-18)15-21(27(7,8)9)23-22-16-19(26(4,5)6)12-13-29(22)28-24(20)23;3*1-20(2,3)13-14-12-19-16-9-4-6-10-17(16)21-22(19)18-11-7-5-8-15(14)18;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;1-10(2)8-9-6-4-3-5-7-9;6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h10,12-16H,1-9H3;3*4-10,12H,13H2,1-3H3;1-6H,(H,12,13);3-6H,8H2,1-2H3;1,12H;;;;/q4*-1;;-1;;;;;/p+1.

What are the key properties of CID 158431115?

CID 158431115 has a molecular weight of 2552.87 g/mol, XLogP of 28.93, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158431115 is sourced from PubChem (CID 158431115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).