CID 158367090

C71H107B10N35Pd5 — CID 158367090

About CID 158367090

CID 158367090 (PubChem CID 158367090) has the molecular formula C71H107B10N35Pd5 and a molecular weight of 2091.10 g/mol.

Molecular Properties

• Compound Name: CID 158367090
• PubChem CID: 158367090
• Molecular Formula: C71H107B10N35Pd5
• Molecular Weight: 2091.10 g/mol
• Exact Mass: 2089.56
• IUPAC Name: —
• SMILES: CB1N(c2ccccc2)[CH-]N(c2nnn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2ccccc2)[CH-]N(c2nnn[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[CH-]N(c2nnn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[CH-]N(c2nnn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[CH-]N(c2nnn[n-]2)B1C.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
• InChI: InChI=1S/C16H25B2N7.C15H23B2N7.C14H21B2N7.2C13H19B2N7.5Pd/c1-4-5-6-10-13-25-17(2)23(15-11-8-7-9-12-15)14-24(18(25)3)16-19-21-22-20-16;1-4-5-9-12-24-16(2)22(14-10-7-6-8-11-14)13-23(17(24)3)15-18-20-21-19-15;1-4-5-11-23-15(2)21(13-9-7-6-8-10-13)12-22(16(23)3)14-17-19-20-18-14;1-11(2)22-14(3)20(12-8-6-5-7-9-12)10-21(15(22)4)13-16-18-19-17-13;1-4-10-22-14(2)20(12-8-6-5-7-9-12)11-21(15(22)3)13-16-18-19-17-13;;;;;/h7-9,11-12,14H,4-6,10,13H2,1-3H3;6-8,10-11,13H,4-5,9,12H2,1-3H3;6-10,12H,4-5,11H2,1-3H3;5-11H,1-4H3;5-9,11H,4,10H2,1-3H3;;;;;/q5*-2;5*+2
• InChIKey: GUDWFFZVWKNITQ-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 312.45 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2091.10
LogP ≤ 5	8.44
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 158367090?

The IUPAC name of CID 158367090 (CID 158367090) is not available.

What is the SMILES notation for CID 158367090?

The canonical SMILES for CID 158367090 is CB1N(c2ccccc2)[CH-]N(c2nnn[n-]2)B(C)N1C(C)C.CCCCCCN1B(C)N(c2ccccc2)[CH-]N(c2nnn[n-]2)B1C.CCCCCN1B(C)N(c2ccccc2)[CH-]N(c2nnn[n-]2)B1C.CCCCN1B(C)N(c2ccccc2)[CH-]N(c2nnn[n-]2)B1C.CCCN1B(C)N(c2ccccc2)[CH-]N(c2nnn[n-]2)B1C.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].

What is the InChIKey of CID 158367090?

The InChIKey is GUDWFFZVWKNITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25B2N7.C15H23B2N7.C14H21B2N7.2C13H19B2N7.5Pd/c1-4-5-6-10-13-25-17(2)23(15-11-8-7-9-12-15)14-24(18(25)3)16-19-21-22-20-16;1-4-5-9-12-24-16(2)22(14-10-7-6-8-11-14)13-23(17(24)3)15-18-20-21-19-15;1-4-5-11-23-15(2)21(13-9-7-6-8-10-13)12-22(16(23)3)14-17-19-20-18-14;1-11(2)22-14(3)20(12-8-6-5-7-9-12)10-21(15(22)4)13-16-18-19-17-13;1-4-10-22-14(2)20(12-8-6-5-7-9-12)11-21(15(22)3)13-16-18-19-17-13;;;;;/h7-9,11-12,14H,4-6,10,13H2,1-3H3;6-8,10-11,13H,4-5,9,12H2,1-3H3;6-10,12H,4-5,11H2,1-3H3;5-11H,1-4H3;5-9,11H,4,10H2,1-3H3;;;;;/q5*-2;5*+2.

What are the key properties of CID 158367090?

CID 158367090 has a molecular weight of 2091.10 g/mol, XLogP of 8.44, 25 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158367090 is sourced from PubChem (CID 158367090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).