CID 169008170

C58H87BN3O7P — CID 169008170

About CID 169008170

CID 169008170 (PubChem CID 169008170) has the molecular formula C58H87BN3O7P and a molecular weight of 980.13 g/mol.

Molecular Properties

• Compound Name: CID 169008170
• PubChem CID: 169008170
• Molecular Formula: C58H87BN3O7P
• Molecular Weight: 980.13 g/mol
• Exact Mass: 979.64
• IUPAC Name: —
• SMILES: [B][C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(OP(OCC[N+]#[C-])N(C(C)C)C(C)C)[C@@H]1C/C=C/CCCCNC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H87BN3O7P/c1-9-10-11-12-13-14-15-16-17-18-19-22-28-33-55(63)61-42-29-23-20-21-27-32-53-56(69-70(67-44-43-60-6)62(46(2)3)47(4)5)54(68-57(53)59)45-66-58(48-30-25-24-26-31-48,49-34-38-51(64-7)39-35-49)50-36-40-52(65-8)41-37-50/h21,24-27,30-31,34-41,46-47,53-54,56-57H,9-20,22-23,28-29,32-33,42-45H2,1-5,7-8H3,(H,61,63)/b27-21+/t53-,54+,56?,57+,70?/m0/s1
• InChIKey: BTKVLHQVWBPGSW-PKFGDNDHSA-N
• XLogP: 13.90
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.13
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 169008170?

The IUPAC name of CID 169008170 (CID 169008170) is not available.

What is the SMILES notation for CID 169008170?

The canonical SMILES for CID 169008170 is [B][C@@H]1O[C@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(OP(OCC[N+]#[C-])N(C(C)C)C(C)C)[C@@H]1C/C=C/CCCCNC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of CID 169008170?

The InChIKey is BTKVLHQVWBPGSW-PKFGDNDHSA-N. The full InChI is InChI=1S/C58H87BN3O7P/c1-9-10-11-12-13-14-15-16-17-18-19-22-28-33-55(63)61-42-29-23-20-21-27-32-53-56(69-70(67-44-43-60-6)62(46(2)3)47(4)5)54(68-57(53)59)45-66-58(48-30-25-24-26-31-48,49-34-38-51(64-7)39-35-49)50-36-40-52(65-8)41-37-50/h21,24-27,30-31,34-41,46-47,53-54,56-57H,9-20,22-23,28-29,32-33,42-45H2,1-5,7-8H3,(H,61,63)/b27-21+/t53-,54+,56?,57+,70?/m0/s1.

What are the key properties of CID 169008170?

CID 169008170 has a molecular weight of 980.13 g/mol, XLogP of 13.90, 37 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 169008170 is sourced from PubChem (CID 169008170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).