CID 140848084

C36H50BFN6O6S — CID 140848084

About CID 140848084

CID 140848084 (PubChem CID 140848084) has the molecular formula C36H50BFN6O6S and a molecular weight of 724.71 g/mol.

Molecular Properties

• Compound Name: CID 140848084
• PubChem CID: 140848084
• Molecular Formula: C36H50BFN6O6S
• Molecular Weight: 724.71 g/mol
• Exact Mass: 724.36
• IUPAC Name: —
• SMILES: [B][C@@H]1[C@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4nc5ccccc5s4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC
• InChI: InChI=1S/C36H50BFN6O6S/c1-9-27-36(7)29(23(4)39-19-21(2)18-34(5,48-8)28(37)22(3)30(45)35(6,38)32(46)49-27)44(33(47)50-36)17-13-12-16-43-20-25(41-42-43)31-40-24-14-10-11-15-26(24)51-31/h10-11,14-15,20-23,27-29,39H,9,12-13,16-19H2,1-8H3/t21-,22+,23-,27-,28-,29-,34-,35+,36-/m1/s1
• InChIKey: UPOCOXXZNJNAFQ-IGBKEFDKSA-N
• XLogP: 5.55
• TPSA: 137.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 140848084?

The IUPAC name of CID 140848084 (CID 140848084) is not available.

What is the SMILES notation for CID 140848084?

The canonical SMILES for CID 140848084 is [B][C@@H]1[C@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4nc5ccccc5s4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC.

What is the InChIKey of CID 140848084?

The InChIKey is UPOCOXXZNJNAFQ-IGBKEFDKSA-N. The full InChI is InChI=1S/C36H50BFN6O6S/c1-9-27-36(7)29(23(4)39-19-21(2)18-34(5,48-8)28(37)22(3)30(45)35(6,38)32(46)49-27)44(33(47)50-36)17-13-12-16-43-20-25(41-42-43)31-40-24-14-10-11-15-26(24)51-31/h10-11,14-15,20-23,27-29,39H,9,12-13,16-19H2,1-8H3/t21-,22+,23-,27-,28-,29-,34-,35+,36-/m1/s1.

What are the key properties of CID 140848084?

CID 140848084 has a molecular weight of 724.71 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 140848084 is sourced from PubChem (CID 140848084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).