CID 160969141

C74H56B11N4P2-2 — CID 160969141

About CID 160969141

CID 160969141 (PubChem CID 160969141) has the molecular formula C74H56B11N4P2-2 and a molecular weight of 1182.17 g/mol.

Molecular Properties

• Compound Name: CID 160969141
• PubChem CID: 160969141
• Molecular Formula: C74H56B11N4P2-2
• Molecular Weight: 1182.17 g/mol
• Exact Mass: 1183.50
• IUPAC Name: —
• SMILES: Cc1ccc2c(c1)c1cccc3c1n2-c1ccccc1B3c1ccccc1.Cc1cccc2c1-n1c3ccccc3c3cccc(c31)B2c1ccccc1.[B]1B2B3[BH2-]P123NP12(c3cccc4c3c3cccc5c3n4-c3ccccc3B5c3ccccc3)B3[BH2-]B1B32
• InChI: InChI=1S/2C25H18BN.C24H20B9N2P2/c1-17-9-7-14-21-24(17)27-23-16-6-5-12-19(23)20-13-8-15-22(25(20)27)26(21)18-10-3-2-4-11-18;1-17-14-15-23-20(16-17)19-10-7-12-22-25(19)27(23)24-13-6-5-11-21(24)26(22)18-8-3-2-4-9-18;1-2-8-16(9-3-1)28-18-11-4-5-13-20(18)35-21-14-7-15-22(23(21)17-10-6-12-19(28)24(17)35)36(29-25-30(36)33(29)36)34-37-26-31(37)32(37)27-37/h2*2-16H,1H3;1-15,34H,25-26H2/q;;-2
• InChIKey: KEVNGLGCWRNWEJ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 26.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1182.17
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160969141?

The IUPAC name of CID 160969141 (CID 160969141) is not available.

What is the SMILES notation for CID 160969141?

The canonical SMILES for CID 160969141 is Cc1ccc2c(c1)c1cccc3c1n2-c1ccccc1B3c1ccccc1.Cc1cccc2c1-n1c3ccccc3c3cccc(c31)B2c1ccccc1.[B]1B2B3[BH2-]P123NP12(c3cccc4c3c3cccc5c3n4-c3ccccc3B5c3ccccc3)B3[BH2-]B1B32.

What is the InChIKey of CID 160969141?

The InChIKey is KEVNGLGCWRNWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H18BN.C24H20B9N2P2/c1-17-9-7-14-21-24(17)27-23-16-6-5-12-19(23)20-13-8-15-22(25(20)27)26(21)18-10-3-2-4-11-18;1-17-14-15-23-20(16-17)19-10-7-12-22-25(19)27(23)24-13-6-5-11-21(24)26(22)18-8-3-2-4-9-18;1-2-8-16(9-3-1)28-18-11-4-5-13-20(18)35-21-14-7-15-22(23(21)17-10-6-12-19(28)24(17)35)36(29-25-30(36)33(29)36)34-37-26-31(37)32(37)27-37/h2*2-16H,1H3;1-15,34H,25-26H2/q;;-2.

What are the key properties of CID 160969141?

CID 160969141 has a molecular weight of 1182.17 g/mol, XLogP of 7.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160969141 is sourced from PubChem (CID 160969141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).