CID 89162426

C27H25BN6O3S — CID 89162426

About CID 89162426

CID 89162426 (PubChem CID 89162426) has the molecular formula C27H25BN6O3S and a molecular weight of 524.42 g/mol.

Molecular Properties

• Compound Name: CID 89162426
• PubChem CID: 89162426
• Molecular Formula: C27H25BN6O3S
• Molecular Weight: 524.42 g/mol
• Exact Mass: 524.18
• IUPAC Name: —
• SMILES: [B]c1ccc(N2C(=O)Nc3c(C(=O)Nc4ccc(CN5CCCCC5)cc4)sc4ncnc2c34)cc1OC
• InChI: InChI=1S/C27H25BN6O3S/c1-37-20-13-18(9-10-19(20)28)34-24-21-22(32-27(34)36)23(38-26(21)30-15-29-24)25(35)31-17-7-5-16(6-8-17)14-33-11-3-2-4-12-33/h5-10,13,15H,2-4,11-12,14H2,1H3,(H,31,35)(H,32,36)
• InChIKey: YMLYKDJGFYKUMR-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
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 89162426?

The IUPAC name of CID 89162426 (CID 89162426) is not available.

What is the SMILES notation for CID 89162426?

The canonical SMILES for CID 89162426 is [B]c1ccc(N2C(=O)Nc3c(C(=O)Nc4ccc(CN5CCCCC5)cc4)sc4ncnc2c34)cc1OC.

What is the InChIKey of CID 89162426?

The InChIKey is YMLYKDJGFYKUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BN6O3S/c1-37-20-13-18(9-10-19(20)28)34-24-21-22(32-27(34)36)23(38-26(21)30-15-29-24)25(35)31-17-7-5-16(6-8-17)14-33-11-3-2-4-12-33/h5-10,13,15H,2-4,11-12,14H2,1H3,(H,31,35)(H,32,36).

What are the key properties of CID 89162426?

CID 89162426 has a molecular weight of 524.42 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 89162426 is sourced from PubChem (CID 89162426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).