CID 174072136

C45H23B5N4O — CID 174072136

About CID 174072136

CID 174072136 (PubChem CID 174072136) has the molecular formula C45H23B5N4O and a molecular weight of 689.77 g/mol.

Molecular Properties

• Compound Name: CID 174072136
• PubChem CID: 174072136
• Molecular Formula: C45H23B5N4O
• Molecular Weight: 689.77 g/mol
• Exact Mass: 690.23
• IUPAC Name: —
• SMILES: [B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3ccc4oc5c(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)cccc5c4c3)n2)c([B])c1[B]
• InChI: InChI=1S/C45H23B5N4O/c46-37-36(38(47)40(49)41(50)39(37)48)45-52-43(25-12-5-2-6-13-25)51-44(53-45)27-19-21-35-31(23-27)29-15-9-17-34(42(29)55-35)54-32-16-8-7-14-28(32)30-22-26(18-20-33(30)54)24-10-3-1-4-11-24/h1-23H
• InChIKey: GNZWCMAELXWXAZ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.77
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174072136?

The IUPAC name of CID 174072136 (CID 174072136) is not available.

What is the SMILES notation for CID 174072136?

The canonical SMILES for CID 174072136 is [B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3ccc4oc5c(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)cccc5c4c3)n2)c([B])c1[B].

What is the InChIKey of CID 174072136?

The InChIKey is GNZWCMAELXWXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23B5N4O/c46-37-36(38(47)40(49)41(50)39(37)48)45-52-43(25-12-5-2-6-13-25)51-44(53-45)27-19-21-35-31(23-27)29-15-9-17-34(42(29)55-35)54-32-16-8-7-14-28(32)30-22-26(18-20-33(30)54)24-10-3-1-4-11-24/h1-23H.

What are the key properties of CID 174072136?

CID 174072136 has a molecular weight of 689.77 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174072136 is sourced from PubChem (CID 174072136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).