CID 90090615

C31H36B2N3O4 — CID 90090615

About CID 90090615

CID 90090615 (PubChem CID 90090615) has the molecular formula C31H36B2N3O4 and a molecular weight of 536.27 g/mol.

Molecular Properties

• Compound Name: CID 90090615
• PubChem CID: 90090615
• Molecular Formula: C31H36B2N3O4
• Molecular Weight: 536.27 g/mol
• Exact Mass: 536.29
• IUPAC Name: —
• SMILES: CC(C)(O)C(C)(C)O[B]c1cc(B2OC(C)(C)C(C)(C)O2)cc(-n2c3ccccc3n3c4ccccc4nc23)c1
• InChI: InChI=1S/C31H36B2N3O4/c1-28(2,37)29(3,4)38-32-20-17-21(33-39-30(5,6)31(7,8)40-33)19-22(18-20)35-25-15-11-12-16-26(25)36-24-14-10-9-13-23(24)34-27(35)36/h9-19,37H,1-8H3
• InChIKey: YACTXYFAVBTFSY-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 70.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.27
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 90090615?

The IUPAC name of CID 90090615 (CID 90090615) is not available.

What is the SMILES notation for CID 90090615?

The canonical SMILES for CID 90090615 is CC(C)(O)C(C)(C)O[B]c1cc(B2OC(C)(C)C(C)(C)O2)cc(-n2c3ccccc3n3c4ccccc4nc23)c1.

What is the InChIKey of CID 90090615?

The InChIKey is YACTXYFAVBTFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36B2N3O4/c1-28(2,37)29(3,4)38-32-20-17-21(33-39-30(5,6)31(7,8)40-33)19-22(18-20)35-25-15-11-12-16-26(25)36-24-14-10-9-13-23(24)34-27(35)36/h9-19,37H,1-8H3.

What are the key properties of CID 90090615?

CID 90090615 has a molecular weight of 536.27 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 90090615 is sourced from PubChem (CID 90090615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).