CID 153328680

C₂₉H₂₀BN₃ — CID 153328680

About CID 153328680

CID 153328680 (PubChem CID 153328680) has the molecular formula C₂₉H₂₀BN₃ and a molecular weight of 421.31 g/mol.

Molecular Properties

• Compound Name: CID 153328680
• PubChem CID: 153328680
• Molecular Formula: C₂₉H₂₀BN₃
• Molecular Weight: 421.31 g/mol
• Exact Mass: 421.18
• IUPAC Name: —
• SMILES: [B]c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1
• InChI: InChI=1S/C29H20BN3/c30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-20H
• InChIKey: CHIJFTKVKRXMDH-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.31
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 153328680?

The IUPAC name of CID 153328680 (CID 153328680) is not available.

What is the SMILES notation for CID 153328680?

The canonical SMILES for CID 153328680 is [B]c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.

What is the InChIKey of CID 153328680?

The InChIKey is CHIJFTKVKRXMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BN3/c30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-20H.

What are the key properties of CID 153328680?

CID 153328680 has a molecular weight of 421.31 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 153328680 is sourced from PubChem (CID 153328680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153328680 — identifiers, structure, computed properties (public domain)

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