CID 174090253

C40H20B3N3S2 — CID 174090253

About CID 174090253

CID 174090253 (PubChem CID 174090253) has the molecular formula C40H20B3N3S2 and a molecular weight of 639.19 g/mol.

Molecular Properties

• Compound Name: CID 174090253
• PubChem CID: 174090253
• Molecular Formula: C40H20B3N3S2
• Molecular Weight: 639.19 g/mol
• Exact Mass: 639.14
• IUPAC Name: —
• SMILES: [B]c1cc([B])c(-c2nc(N3Sc4ccc5ccccc5c4-c4c3c3sc5ccccc5c3c3ccccc43)nc3ccccc23)c([B])c1
• InChI: InChI=1S/C40H20B3N3S2/c41-22-19-28(42)36(29(43)20-22)37-26-13-5-7-15-30(26)44-40(45-37)46-38-35(34-23-10-2-1-9-21(23)17-18-32(34)48-46)25-12-4-3-11-24(25)33-27-14-6-8-16-31(27)47-39(33)38/h1-20H
• InChIKey: WVUYXWPWWGUIEB-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 29.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.19
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174090253?

The IUPAC name of CID 174090253 (CID 174090253) is not available.

What is the SMILES notation for CID 174090253?

The canonical SMILES for CID 174090253 is [B]c1cc([B])c(-c2nc(N3Sc4ccc5ccccc5c4-c4c3c3sc5ccccc5c3c3ccccc43)nc3ccccc23)c([B])c1.

What is the InChIKey of CID 174090253?

The InChIKey is WVUYXWPWWGUIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20B3N3S2/c41-22-19-28(42)36(29(43)20-22)37-26-13-5-7-15-30(26)44-40(45-37)46-38-35(34-23-10-2-1-9-21(23)17-18-32(34)48-46)25-12-4-3-11-24(25)33-27-14-6-8-16-31(27)47-39(33)38/h1-20H.

What are the key properties of CID 174090253?

CID 174090253 has a molecular weight of 639.19 g/mol, XLogP of 8.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174090253 is sourced from PubChem (CID 174090253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).