CID 174149120

C47H23B5N4S — CID 174149120

About CID 174149120

CID 174149120 (PubChem CID 174149120) has the molecular formula C47H23B5N4S and a molecular weight of 729.86 g/mol.

Molecular Properties

• Compound Name: CID 174149120
• PubChem CID: 174149120
• Molecular Formula: C47H23B5N4S
• Molecular Weight: 729.86 g/mol
• Exact Mass: 730.21
• IUPAC Name: —
• SMILES: [B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4cccc(N5c6ccccc6-c6cccc7cccc5c67)c4c3)n2)c([B])c1[B]
• InChI: InChI=1S/C47H23B5N4S/c48-40-39(41(49)43(51)44(52)42(40)50)47-54-45(53-46(55-47)27-20-21-30-29-12-2-4-17-36(29)57-37(30)23-27)26-19-18-24-8-6-15-34(32(24)22-26)56-33-14-3-1-11-28(33)31-13-5-9-25-10-7-16-35(56)38(25)31/h1-23H
• InChIKey: IIQDTYOVQLVLHU-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 41.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.86
LogP ≤ 5	6.97
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 174149120?

The IUPAC name of CID 174149120 (CID 174149120) is not available.

What is the SMILES notation for CID 174149120?

The canonical SMILES for CID 174149120 is [B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4cccc(N5c6ccccc6-c6cccc7cccc5c67)c4c3)n2)c([B])c1[B].

What is the InChIKey of CID 174149120?

The InChIKey is IIQDTYOVQLVLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H23B5N4S/c48-40-39(41(49)43(51)44(52)42(40)50)47-54-45(53-46(55-47)27-20-21-30-29-12-2-4-17-36(29)57-37(30)23-27)26-19-18-24-8-6-15-34(32(24)22-26)56-33-14-3-1-11-28(33)31-13-5-9-25-10-7-16-35(56)38(25)31/h1-23H.

What are the key properties of CID 174149120?

CID 174149120 has a molecular weight of 729.86 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174149120 is sourced from PubChem (CID 174149120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).