CID 91497555

C31H40BN5O4P — CID 91497555

About CID 91497555

CID 91497555 (PubChem CID 91497555) has the molecular formula C31H40BN5O4P and a molecular weight of 588.48 g/mol.

Molecular Properties

• Compound Name: CID 91497555
• PubChem CID: 91497555
• Molecular Formula: C31H40BN5O4P
• Molecular Weight: 588.48 g/mol
• Exact Mass: 588.29
• IUPAC Name: —
• SMILES: COC(=O)NC(C(=O)N1CC(C#N)CC1c1ncc(-c2ccc3cc([B]OC(C)(C)C(C)(C)P)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C31H40BN5O4P/c1-18(2)26(36-29(39)40-7)28(38)37-17-19(15-33)12-25(37)27-34-16-24(35-27)22-9-8-21-14-23(11-10-20(21)13-22)32-41-30(3,4)31(5,6)42/h8-11,13-14,16,18-19,25-26H,12,17,42H2,1-7H3,(H,34,35)(H,36,39)
• InChIKey: GIXILUBPYZJGBF-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 91497555?

The IUPAC name of CID 91497555 (CID 91497555) is not available.

What is the SMILES notation for CID 91497555?

The canonical SMILES for CID 91497555 is COC(=O)NC(C(=O)N1CC(C#N)CC1c1ncc(-c2ccc3cc([B]OC(C)(C)C(C)(C)P)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of CID 91497555?

The InChIKey is GIXILUBPYZJGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BN5O4P/c1-18(2)26(36-29(39)40-7)28(38)37-17-19(15-33)12-25(37)27-34-16-24(35-27)22-9-8-21-14-23(11-10-20(21)13-22)32-41-30(3,4)31(5,6)42/h8-11,13-14,16,18-19,25-26H,12,17,42H2,1-7H3,(H,34,35)(H,36,39).

What are the key properties of CID 91497555?

CID 91497555 has a molecular weight of 588.48 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 91497555 is sourced from PubChem (CID 91497555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).