CID 176761143

C32H57BN6O11P2 — CID 176761143

About CID 176761143

CID 176761143 (PubChem CID 176761143) has the molecular formula C32H57BN6O11P2 and a molecular weight of 774.60 g/mol.

Molecular Properties

• Compound Name: CID 176761143
• PubChem CID: 176761143
• Molecular Formula: C32H57BN6O11P2
• Molecular Weight: 774.60 g/mol
• Exact Mass: 774.37
• IUPAC Name: —
• SMILES: [B][C@H]1CN(P(=O)(OCC2CNC[C@H](Cc3ccccc3)O2)N(C)C)CC(COP(=O)(N(C)C)N2CCN(C(=O)OCCOCCOCCO)CC2)O1
• InChI: InChI=1S/C32H57BN6O11P2/c1-35(2)51(42,38-12-10-37(11-13-38)32(41)46-19-18-45-17-16-44-15-14-40)48-26-30-23-39(24-31(33)50-30)52(43,36(3)4)47-25-29-22-34-21-28(49-29)20-27-8-6-5-7-9-27/h5-9,28-31,34,40H,10-26H2,1-4H3/t28-,29?,30?,31+,51?,52?/m0/s1
• InChIKey: DIYAPDKORKZCJP-WYFGAIQQSA-N
• XLogP: 0.93
• TPSA: 164.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.60
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 176761143?

The IUPAC name of CID 176761143 (CID 176761143) is not available.

What is the SMILES notation for CID 176761143?

The canonical SMILES for CID 176761143 is [B][C@H]1CN(P(=O)(OCC2CNC[C@H](Cc3ccccc3)O2)N(C)C)CC(COP(=O)(N(C)C)N2CCN(C(=O)OCCOCCOCCO)CC2)O1.

What is the InChIKey of CID 176761143?

The InChIKey is DIYAPDKORKZCJP-WYFGAIQQSA-N. The full InChI is InChI=1S/C32H57BN6O11P2/c1-35(2)51(42,38-12-10-37(11-13-38)32(41)46-19-18-45-17-16-44-15-14-40)48-26-30-23-39(24-31(33)50-30)52(43,36(3)4)47-25-29-22-34-21-28(49-29)20-27-8-6-5-7-9-27/h5-9,28-31,34,40H,10-26H2,1-4H3/t28-,29?,30?,31+,51?,52?/m0/s1.

What are the key properties of CID 176761143?

CID 176761143 has a molecular weight of 774.60 g/mol, XLogP of 0.93, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 176761143 is sourced from PubChem (CID 176761143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).