CID 174009131

C43H21B5N4 — CID 174009131

About CID 174009131

CID 174009131 (PubChem CID 174009131) has the molecular formula C43H21B5N4 and a molecular weight of 647.73 g/mol.

Molecular Properties

• Compound Name: CID 174009131
• PubChem CID: 174009131
• Molecular Formula: C43H21B5N4
• Molecular Weight: 647.73 g/mol
• Exact Mass: 648.22
• IUPAC Name: —
• SMILES: [B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)n2)c([B])c1[B]
• InChI: InChI=1S/C43H21B5N4/c44-36-35(37(45)39(47)40(48)38(36)46)43-50-41(23-10-2-1-3-11-23)49-42(51-43)28-15-6-7-18-29(28)52-30-19-9-17-27-25-14-5-4-13-24(25)26-16-8-12-22-20-21-31(52)34(32(22)26)33(27)30/h1-21H
• InChIKey: RCUONONBGDZQMU-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174009131?

The IUPAC name of CID 174009131 (CID 174009131) is not available.

What is the SMILES notation for CID 174009131?

The canonical SMILES for CID 174009131 is [B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)n2)c([B])c1[B].

What is the InChIKey of CID 174009131?

The InChIKey is RCUONONBGDZQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H21B5N4/c44-36-35(37(45)39(47)40(48)38(36)46)43-50-41(23-10-2-1-3-11-23)49-42(51-43)28-15-6-7-18-29(28)52-30-19-9-17-27-25-14-5-4-13-24(25)26-16-8-12-22-20-21-31(52)34(32(22)26)33(27)30/h1-21H.

What are the key properties of CID 174009131?

CID 174009131 has a molecular weight of 647.73 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174009131 is sourced from PubChem (CID 174009131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).