CID 140848054

C32H49BFN7O6S — CID 140848054

About CID 140848054

CID 140848054 (PubChem CID 140848054) has the molecular formula C32H49BFN7O6S and a molecular weight of 689.66 g/mol.

Molecular Properties

• Compound Name: CID 140848054
• PubChem CID: 140848054
• Molecular Formula: C32H49BFN7O6S
• Molecular Weight: 689.66 g/mol
• Exact Mass: 689.35
• 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(-c4ncc(N)s4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC
• InChI: InChI=1S/C32H49BFN7O6S/c1-9-22-32(7)25(41(29(44)47-32)13-11-10-12-40-17-21(38-39-40)27-37-16-23(35)48-27)20(4)36-15-18(2)14-30(5,45-8)24(33)19(3)26(42)31(6,34)28(43)46-22/h16-20,22,24-25,36H,9-15,35H2,1-8H3/t18-,19-,20-,22-,24-,25-,30-,31+,32-/m1/s1
• InChIKey: KARMNIGFCFZSNZ-LCRMFUDJSA-N
• XLogP: 3.98
• TPSA: 163.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.66
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 140848054?

The IUPAC name of CID 140848054 (CID 140848054) is not available.

What is the SMILES notation for CID 140848054?

The canonical SMILES for CID 140848054 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(-c4ncc(N)s4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC.

What is the InChIKey of CID 140848054?

The InChIKey is KARMNIGFCFZSNZ-LCRMFUDJSA-N. The full InChI is InChI=1S/C32H49BFN7O6S/c1-9-22-32(7)25(41(29(44)47-32)13-11-10-12-40-17-21(38-39-40)27-37-16-23(35)48-27)20(4)36-15-18(2)14-30(5,45-8)24(33)19(3)26(42)31(6,34)28(43)46-22/h16-20,22,24-25,36H,9-15,35H2,1-8H3/t18-,19-,20-,22-,24-,25-,30-,31+,32-/m1/s1.

What are the key properties of CID 140848054?

CID 140848054 has a molecular weight of 689.66 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 140848054 is sourced from PubChem (CID 140848054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).