CID 174061636

C37H32B4N2 — CID 174061636

About CID 174061636

CID 174061636 (PubChem CID 174061636) has the molecular formula C37H32B4N2 and a molecular weight of 547.93 g/mol.

Molecular Properties

• Compound Name: CID 174061636
• PubChem CID: 174061636
• Molecular Formula: C37H32B4N2
• Molecular Weight: 547.93 g/mol
• Exact Mass: 548.29
• IUPAC Name: —
• SMILES: [B]C([B])(c1cnc(-c2ccc3ccc4c5cccc6c7ccccc7n(c4c3c2)c65)cc1C([B])([B])C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C37H32B4N2/c1-34(2,3)36(38,39)28-19-30(42-20-29(28)37(40,41)35(4,5)6)22-15-14-21-16-17-26-25-12-9-11-24-23-10-7-8-13-31(23)43(32(24)25)33(26)27(21)18-22/h7-20H,1-6H3
• InChIKey: ZHZYKUIGCDBULL-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.93
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174061636?

The IUPAC name of CID 174061636 (CID 174061636) is not available.

What is the SMILES notation for CID 174061636?

The canonical SMILES for CID 174061636 is [B]C([B])(c1cnc(-c2ccc3ccc4c5cccc6c7ccccc7n(c4c3c2)c65)cc1C([B])([B])C(C)(C)C)C(C)(C)C.

What is the InChIKey of CID 174061636?

The InChIKey is ZHZYKUIGCDBULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32B4N2/c1-34(2,3)36(38,39)28-19-30(42-20-29(28)37(40,41)35(4,5)6)22-15-14-21-16-17-26-25-12-9-11-24-23-10-7-8-13-31(23)43(32(24)25)33(26)27(21)18-22/h7-20H,1-6H3.

What are the key properties of CID 174061636?

CID 174061636 has a molecular weight of 547.93 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174061636 is sourced from PubChem (CID 174061636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).