CID 140848087

C35H52BFN6O6 — CID 140848087

About CID 140848087

CID 140848087 (PubChem CID 140848087) has the molecular formula C35H52BFN6O6 and a molecular weight of 682.65 g/mol.

Molecular Properties

• Compound Name: CID 140848087
• PubChem CID: 140848087
• Molecular Formula: C35H52BFN6O6
• Molecular Weight: 682.65 g/mol
• Exact Mass: 682.40
• 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(-c4cccc(N)c4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC
• InChI: InChI=1S/C35H52BFN6O6/c1-9-27-35(7)29(43(32(46)49-35)16-11-10-15-42-20-26(40-41-42)24-13-12-14-25(38)17-24)23(4)39-19-21(2)18-33(5,47-8)28(36)22(3)30(44)34(6,37)31(45)48-27/h12-14,17,20-23,27-29,39H,9-11,15-16,18-19,38H2,1-8H3/t21-,22-,23-,27-,28-,29-,33-,34+,35-/m1/s1
• InChIKey: JHPVUUITHUMTFW-YMEFAZIMSA-N
• XLogP: 4.52
• TPSA: 150.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 140848087?

The IUPAC name of CID 140848087 (CID 140848087) is not available.

What is the SMILES notation for CID 140848087?

The canonical SMILES for CID 140848087 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(-c4cccc(N)c4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC.

What is the InChIKey of CID 140848087?

The InChIKey is JHPVUUITHUMTFW-YMEFAZIMSA-N. The full InChI is InChI=1S/C35H52BFN6O6/c1-9-27-35(7)29(43(32(46)49-35)16-11-10-15-42-20-26(40-41-42)24-13-12-14-25(38)17-24)23(4)39-19-21(2)18-33(5,47-8)28(36)22(3)30(44)34(6,37)31(45)48-27/h12-14,17,20-23,27-29,39H,9-11,15-16,18-19,38H2,1-8H3/t21-,22-,23-,27-,28-,29-,33-,34+,35-/m1/s1.

What are the key properties of CID 140848087?

CID 140848087 has a molecular weight of 682.65 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 140848087 is sourced from PubChem (CID 140848087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).