CID 145374962

C39H55BN6O14 — CID 145374962

About CID 145374962

CID 145374962 (PubChem CID 145374962) has the molecular formula C39H55BN6O14 and a molecular weight of 842.71 g/mol.

Molecular Properties

• Compound Name: CID 145374962
• PubChem CID: 145374962
• Molecular Formula: C39H55BN6O14
• Molecular Weight: 842.71 g/mol
• Exact Mass: 842.39
• IUPAC Name: —
• SMILES: [B]C(=O)OCc1ccc(OC2OC(C(=O)O)=CC(O)[C@H]2O)c(NCCCNC(=O)[C@H](CCCCNC(=O)C(C)(C)COC(C)(C)C)NC(=O)C(CN)N2C(=O)C=CC2=O)c1
• InChI: InChI=1S/C39H55BN6O14/c1-38(2,3)58-21-39(4,5)36(55)44-14-7-6-9-23(45-33(52)25(19-41)46-29(48)12-13-30(46)49)32(51)43-16-8-15-42-24-17-22(20-57-37(40)56)10-11-27(24)59-35-31(50)26(47)18-28(60-35)34(53)54/h10-13,17-18,23,25-26,31,35,42,47,50H,6-9,14-16,19-21,41H2,1-5H3,(H,43,51)(H,44,55)(H,45,52)(H,53,54)/t23-,25?,26?,31+,35?/m0/s1
• InChIKey: AISWFBYMZPBTFL-JLBYJYKVSA-N
• XLogP: -0.30
• TPSA: 294.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.71
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 145374962?

The IUPAC name of CID 145374962 (CID 145374962) is not available.

What is the SMILES notation for CID 145374962?

The canonical SMILES for CID 145374962 is [B]C(=O)OCc1ccc(OC2OC(C(=O)O)=CC(O)[C@H]2O)c(NCCCNC(=O)[C@H](CCCCNC(=O)C(C)(C)COC(C)(C)C)NC(=O)C(CN)N2C(=O)C=CC2=O)c1.

What is the InChIKey of CID 145374962?

The InChIKey is AISWFBYMZPBTFL-JLBYJYKVSA-N. The full InChI is InChI=1S/C39H55BN6O14/c1-38(2,3)58-21-39(4,5)36(55)44-14-7-6-9-23(45-33(52)25(19-41)46-29(48)12-13-30(46)49)32(51)43-16-8-15-42-24-17-22(20-57-37(40)56)10-11-27(24)59-35-31(50)26(47)18-28(60-35)34(53)54/h10-13,17-18,23,25-26,31,35,42,47,50H,6-9,14-16,19-21,41H2,1-5H3,(H,43,51)(H,44,55)(H,45,52)(H,53,54)/t23-,25?,26?,31+,35?/m0/s1.

What are the key properties of CID 145374962?

CID 145374962 has a molecular weight of 842.71 g/mol, XLogP of -0.30, 23 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 145374962 is sourced from PubChem (CID 145374962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).