CID 172573197

C26H33BN8O3 — CID 172573197

About CID 172573197

CID 172573197 (PubChem CID 172573197) has the molecular formula C26H33BN8O3 and a molecular weight of 516.42 g/mol.

Molecular Properties

• Compound Name: CID 172573197
• PubChem CID: 172573197
• Molecular Formula: C26H33BN8O3
• Molecular Weight: 516.42 g/mol
• Exact Mass: 516.28
• IUPAC Name: —
• SMILES: [B]c1nc2cc3c([nH]nc13)/C=C/c1c(OCC)nn(CCO)c1CN(CC)CC(C)Oc1c-2c(C)nn1C
• InChI: InChI=1S/C26H33BN8O3/c1-6-34-13-15(3)38-26-22(16(4)31-33(26)5)20-12-18-19(29-30-23(18)24(27)28-20)9-8-17-21(14-34)35(10-11-36)32-25(17)37-7-2/h8-9,12,15,36H,6-7,10-11,13-14H2,1-5H3,(H,29,30)/b9-8+
• InChIKey: VVYAAPWGMUGXFO-CMDGGOBGSA-N
• XLogP: 1.82
• TPSA: 119.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 172573197?

The IUPAC name of CID 172573197 (CID 172573197) is not available.

What is the SMILES notation for CID 172573197?

The canonical SMILES for CID 172573197 is [B]c1nc2cc3c([nH]nc13)/C=C/c1c(OCC)nn(CCO)c1CN(CC)CC(C)Oc1c-2c(C)nn1C.

What is the InChIKey of CID 172573197?

The InChIKey is VVYAAPWGMUGXFO-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H33BN8O3/c1-6-34-13-15(3)38-26-22(16(4)31-33(26)5)20-12-18-19(29-30-23(18)24(27)28-20)9-8-17-21(14-34)35(10-11-36)32-25(17)37-7-2/h8-9,12,15,36H,6-7,10-11,13-14H2,1-5H3,(H,29,30)/b9-8+.

What are the key properties of CID 172573197?

CID 172573197 has a molecular weight of 516.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172573197 is sourced from PubChem (CID 172573197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).