CID 174061889

C27H18BN3 — CID 174061889

About CID 174061889

CID 174061889 (PubChem CID 174061889) has the molecular formula C27H18BN3 and a molecular weight of 395.27 g/mol.

Molecular Properties

• Compound Name: CID 174061889
• PubChem CID: 174061889
• Molecular Formula: C27H18BN3
• Molecular Weight: 395.27 g/mol
• Exact Mass: 395.16
• IUPAC Name: —
• SMILES: [B]c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)c1
• InChI: InChI=1S/C27H18BN3/c28-24-16-8-15-23(18-24)27-30-25(20-11-5-2-6-12-20)29-26(31-27)22-14-7-13-21(17-22)19-9-3-1-4-10-19/h1-18H
• InChIKey: VJNLYQIELOMIBV-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.27
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174061889?

The IUPAC name of CID 174061889 (CID 174061889) is not available.

What is the SMILES notation for CID 174061889?

The canonical SMILES for CID 174061889 is [B]c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)c1.

What is the InChIKey of CID 174061889?

The InChIKey is VJNLYQIELOMIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BN3/c28-24-16-8-15-23(18-24)27-30-25(20-11-5-2-6-12-20)29-26(31-27)22-14-7-13-21(17-22)19-9-3-1-4-10-19/h1-18H.

What are the key properties of CID 174061889?

CID 174061889 has a molecular weight of 395.27 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174061889 is sourced from PubChem (CID 174061889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).