CID 159353062

C88H136B12N36Pt6 — CID 159353062

About CID 159353062

CID 159353062 (PubChem CID 159353062) has the molecular formula C88H136B12N36Pt6 and a molecular weight of 2998.52 g/mol.

Molecular Properties

• Compound Name: CID 159353062
• PubChem CID: 159353062
• Molecular Formula: C88H136B12N36Pt6
• Molecular Weight: 2998.52 g/mol
• Exact Mass: 2999.08
• IUPAC Name: —
• SMILES: CB1N(c2ccccc2)[CH-]N(c2ncn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(C)[CH-]N(c2ncn[n-]2)B1C.CCCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ncn[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ncn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[CH-]N(c2ncn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[CH-]N(c2ncn[n-]2)B1C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
• InChI: InChI=1S/C17H26B2N6.C16H24B2N6.C15H22B2N6.2C14H20B2N6.C12H24B2N6.6Pt/c1-4-5-6-10-13-25-18(2)23(16-11-8-7-9-12-16)15-24(19(25)3)17-20-14-21-22-17;1-4-5-9-12-24-17(2)22(15-10-7-6-8-11-15)14-23(18(24)3)16-19-13-20-21-16;1-4-5-11-23-16(2)21(14-9-7-6-8-10-14)13-22(17(23)3)15-18-12-19-20-15;1-12(2)22-15(3)20(13-8-6-5-7-9-13)11-21(16(22)4)14-17-10-18-19-14;1-4-10-22-15(2)20(13-8-6-5-7-9-13)12-21(16(22)3)14-17-11-18-19-14;1-5-6-7-8-9-20-13(2)18(4)11-19(14(20)3)12-15-10-16-17-12;;;;;;/h7-9,11-12,14-15H,4-6,10,13H2,1-3H3;6-8,10-11,13-14H,4-5,9,12H2,1-3H3;6-10,12-13H,4-5,11H2,1-3H3;5-12H,1-4H3;5-9,11-12H,4,10H2,1-3H3;10-11H,5-9H2,1-4H3;;;;;;/q6*-2;6*+2
• InChIKey: LHONGQXFUMYNAA-UHFFFAOYSA-N
• XLogP: 12.89
• TPSA: 297.60 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2998.52
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159353062?

The IUPAC name of CID 159353062 (CID 159353062) is not available.

What is the SMILES notation for CID 159353062?

The canonical SMILES for CID 159353062 is CB1N(c2ccccc2)[CH-]N(c2ncn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(C)[CH-]N(c2ncn[n-]2)B1C.CCCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ncn[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[CH-]N(c2ncn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[CH-]N(c2ncn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[CH-]N(c2ncn[n-]2)B1C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].

What is the InChIKey of CID 159353062?

The InChIKey is LHONGQXFUMYNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26B2N6.C16H24B2N6.C15H22B2N6.2C14H20B2N6.C12H24B2N6.6Pt/c1-4-5-6-10-13-25-18(2)23(16-11-8-7-9-12-16)15-24(19(25)3)17-20-14-21-22-17;1-4-5-9-12-24-17(2)22(15-10-7-6-8-11-15)14-23(18(24)3)16-19-13-20-21-16;1-4-5-11-23-16(2)21(14-9-7-6-8-10-14)13-22(17(23)3)15-18-12-19-20-15;1-12(2)22-15(3)20(13-8-6-5-7-9-13)11-21(16(22)4)14-17-10-18-19-14;1-4-10-22-15(2)20(13-8-6-5-7-9-13)12-21(16(22)3)14-17-11-18-19-14;1-5-6-7-8-9-20-13(2)18(4)11-19(14(20)3)12-15-10-16-17-12;;;;;;/h7-9,11-12,14-15H,4-6,10,13H2,1-3H3;6-8,10-11,13-14H,4-5,9,12H2,1-3H3;6-10,12-13H,4-5,11H2,1-3H3;5-12H,1-4H3;5-9,11-12H,4,10H2,1-3H3;10-11H,5-9H2,1-4H3;;;;;;/q6*-2;6*+2.

What are the key properties of CID 159353062?

CID 159353062 has a molecular weight of 2998.52 g/mol, XLogP of 12.89, 31 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159353062 is sourced from PubChem (CID 159353062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).