CID 162086140

C126H94B2F18Ir6N29O4Pt-10 — CID 162086140

About CID 162086140

CID 162086140 (PubChem CID 162086140) has the molecular formula C126H94B2F18Ir6N29O4Pt-10 and a molecular weight of 3790.30 g/mol.

Molecular Properties

• Compound Name: CID 162086140
• PubChem CID: 162086140
• Molecular Formula: C126H94B2F18Ir6N29O4Pt-10
• Molecular Weight: 3790.30 g/mol
• Exact Mass: 3793.54
• IUPAC Name: —
• SMILES: C1=CN=NC1.C1=CN=[N+](B(n2cccn2)n2cccn2)C1.CC(=O)C=C(C)O.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.[B](n1cccn1)n1cccn1.[CH2-]c1cc(C(F)(F)F)n[n-]1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1.[c-]1ccccc1.c1cn[nH]c1.c1cn[nH]c1
• InChI: InChI=1S/5C11H6F2N.C10H5F2N2.C9H10BN6.C9H5F3N3.C6H6BN4.C6H5NO2.2C6H5.C5H3F3N2.C5H8O2.3C3H4N2.6Ir.Pt/c5*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-3-8-10(5-1)7-11-6-2-4-9-11;8-6(9)5-3-1-2-4-7-5;2*1-2-4-6-5-3-1;1-3-2-4(10-9-3)5(6,7)8;1-4(6)3-5(2)7;3*1-2-4-5-3-1;;;;;;;/h5*1-4,6-7H;1-3,5-6H;1-8H,9H2;1-5H;1-6H;1-4H,(H,8,9);2*1-5H;2H,1H2;3,6H,1-2H3;1-2H,3H2;2*1-3H,(H,4,5);;;;;;;/q6*-1;+1;-1;;;2*-1;-2
• InChIKey: OWEZBCNQRMBAHG-UHFFFAOYSA-N
• XLogP: 26.74
• TPSA: 413.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3790.30
LogP ≤ 5	26.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162086140?

The IUPAC name of CID 162086140 (CID 162086140) is not available.

What is the SMILES notation for CID 162086140?

The canonical SMILES for CID 162086140 is C1=CN=NC1.C1=CN=[N+](B(n2cccn2)n2cccn2)C1.CC(=O)C=C(C)O.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.[B](n1cccn1)n1cccn1.[CH2-]c1cc(C(F)(F)F)n[n-]1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1.[c-]1ccccc1.c1cn[nH]c1.c1cn[nH]c1.

What is the InChIKey of CID 162086140?

The InChIKey is OWEZBCNQRMBAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/5C11H6F2N.C10H5F2N2.C9H10BN6.C9H5F3N3.C6H6BN4.C6H5NO2.2C6H5.C5H3F3N2.C5H8O2.3C3H4N2.6Ir.Pt/c5*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-3-8-10(5-1)7-11-6-2-4-9-11;8-6(9)5-3-1-2-4-7-5;2*1-2-4-6-5-3-1;1-3-2-4(10-9-3)5(6,7)8;1-4(6)3-5(2)7;3*1-2-4-5-3-1;;;;;;;/h5*1-4,6-7H;1-3,5-6H;1-8H,9H2;1-5H;1-6H;1-4H,(H,8,9);2*1-5H;2H,1H2;3,6H,1-2H3;1-2H,3H2;2*1-3H,(H,4,5);;;;;;;/q6*-1;+1;-1;;;2*-1;-2;;;;;;;;;;;.

What are the key properties of CID 162086140?

CID 162086140 has a molecular weight of 3790.30 g/mol, XLogP of 26.74, 14 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162086140 is sourced from PubChem (CID 162086140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).