CID 165100180

C37H45B2N3O8PSi — CID 165100180

About CID 165100180

CID 165100180 (PubChem CID 165100180) has the molecular formula C37H45B2N3O8PSi and a molecular weight of 740.46 g/mol.

Molecular Properties

• Compound Name: CID 165100180
• PubChem CID: 165100180
• Molecular Formula: C37H45B2N3O8PSi
• Molecular Weight: 740.46 g/mol
• Exact Mass: 740.29
• IUPAC Name: —
• SMILES: C[C@@H]1OC2C(=O)OC1[C@H](OCc1ccccc1)[C@@H]2O[C@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)[C@H](P[B]B=O)C1N=[N+]=[N-]
• InChI: InChI=1S/C37H45B2N3O8PSi/c1-23-28(22-46-52(37(3,4)5,26-17-11-7-12-18-26)27-19-13-8-14-20-27)48-36(29(41-42-40)34(23)51-39-38-44)50-32-31(45-21-25-15-9-6-10-16-25)30-24(2)47-33(32)35(43)49-30/h6-20,23-24,28-34,36,51H,21-22H2,1-5H3/t23-,24+,28?,29?,30?,31+,32+,33?,34+,36-/m1/s1
• InChIKey: AJQVIYZDBZXJLM-FNPOHMTNSA-N
• XLogP: 4.92
• TPSA: 138.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.46
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 165100180?

The IUPAC name of CID 165100180 (CID 165100180) is not available.

What is the SMILES notation for CID 165100180?

The canonical SMILES for CID 165100180 is C[C@@H]1OC2C(=O)OC1[C@H](OCc1ccccc1)[C@@H]2O[C@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)[C@H](P[B]B=O)C1N=[N+]=[N-].

What is the InChIKey of CID 165100180?

The InChIKey is AJQVIYZDBZXJLM-FNPOHMTNSA-N. The full InChI is InChI=1S/C37H45B2N3O8PSi/c1-23-28(22-46-52(37(3,4)5,26-17-11-7-12-18-26)27-19-13-8-14-20-27)48-36(29(41-42-40)34(23)51-39-38-44)50-32-31(45-21-25-15-9-6-10-16-25)30-24(2)47-33(32)35(43)49-30/h6-20,23-24,28-34,36,51H,21-22H2,1-5H3/t23-,24+,28?,29?,30?,31+,32+,33?,34+,36-/m1/s1.

What are the key properties of CID 165100180?

CID 165100180 has a molecular weight of 740.46 g/mol, XLogP of 4.92, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165100180 is sourced from PubChem (CID 165100180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).