CID 177294021

C₃₈H₄₅BN₃O₅P — CID 177294021

About CID 177294021

CID 177294021 (PubChem CID 177294021) has the molecular formula C₃₈H₄₅BN₃O₅P and a molecular weight of 665.58 g/mol.

Molecular Properties

• Compound Name: CID 177294021
• PubChem CID: 177294021
• Molecular Formula: C₃₈H₄₅BN₃O₅P
• Molecular Weight: 665.58 g/mol
• Exact Mass: 665.32
• IUPAC Name: —
• SMILES: [B][C@H]1CN(P(=O)(OCC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](Cc3ccccc3)O2)N(C)C)CC(CO)O1
• InChI: InChI=1S/C38H45BN3O5P/c1-40(2)48(44,42-26-35(28-43)47-37(39)27-42)45-29-36-25-41(24-34(46-36)23-30-15-7-3-8-16-30)38(31-17-9-4-10-18-31,32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-22,34-37,43H,23-29H2,1-2H3/t34-,35?,36?,37+,48?/m0/s1
• InChIKey: HXBXMCILIWZUTD-LUWCLBQPSA-N
• XLogP: 5.16
• TPSA: 74.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 177294021?

The IUPAC name of CID 177294021 (CID 177294021) is not available.

What is the SMILES notation for CID 177294021?

The canonical SMILES for CID 177294021 is [B][C@H]1CN(P(=O)(OCC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](Cc3ccccc3)O2)N(C)C)CC(CO)O1.

What is the InChIKey of CID 177294021?

The InChIKey is HXBXMCILIWZUTD-LUWCLBQPSA-N. The full InChI is InChI=1S/C38H45BN3O5P/c1-40(2)48(44,42-26-35(28-43)47-37(39)27-42)45-29-36-25-41(24-34(46-36)23-30-15-7-3-8-16-30)38(31-17-9-4-10-18-31,32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-22,34-37,43H,23-29H2,1-2H3/t34-,35?,36?,37+,48?/m0/s1.

What are the key properties of CID 177294021?

CID 177294021 has a molecular weight of 665.58 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177294021 is sourced from PubChem (CID 177294021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177294021 — identifiers, structure, computed properties (public domain)

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