CID 174115570

C55H29B6N3 — CID 174115570

About CID 174115570

CID 174115570 (PubChem CID 174115570) has the molecular formula C55H29B6N3 and a molecular weight of 796.73 g/mol.

Molecular Properties

• Compound Name: CID 174115570
• PubChem CID: 174115570
• Molecular Formula: C55H29B6N3
• Molecular Weight: 796.73 g/mol
• Exact Mass: 797.29
• IUPAC Name: —
• SMILES: [B]c1c(-c2cccc3ccccc23)c([B])c2c([B])c([B])c(-c3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6cc(-c7ccccc7)ccc6c5)n4)c3)c([B])c2c1[B]
• InChI: InChI=1S/C55H29B6N3/c56-47-43(49(58)51(60)46-45(47)52(61)50(59)44(48(46)57)42-19-9-15-32-13-6-7-18-41(32)42)37-16-8-17-38(29-37)53-62-54(39-24-20-31-12-4-5-14-33(31)27-39)64-55(63-53)40-25-23-35-26-34(21-22-36(35)28-40)30-10-2-1-3-11-30/h1-29H
• InChIKey: JRGRBZNEZAIWKJ-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.73
LogP ≤ 5	7.25
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 174115570?

The IUPAC name of CID 174115570 (CID 174115570) is not available.

What is the SMILES notation for CID 174115570?

The canonical SMILES for CID 174115570 is [B]c1c(-c2cccc3ccccc23)c([B])c2c([B])c([B])c(-c3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6cc(-c7ccccc7)ccc6c5)n4)c3)c([B])c2c1[B].

What is the InChIKey of CID 174115570?

The InChIKey is JRGRBZNEZAIWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29B6N3/c56-47-43(49(58)51(60)46-45(47)52(61)50(59)44(48(46)57)42-19-9-15-32-13-6-7-18-41(32)42)37-16-8-17-38(29-37)53-62-54(39-24-20-31-12-4-5-14-33(31)27-39)64-55(63-53)40-25-23-35-26-34(21-22-36(35)28-40)30-10-2-1-3-11-30/h1-29H.

What are the key properties of CID 174115570?

CID 174115570 has a molecular weight of 796.73 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174115570 is sourced from PubChem (CID 174115570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).