CID 175628066

C57H53BN12O15 — CID 175628066

About CID 175628066

CID 175628066 (PubChem CID 175628066) has the molecular formula C57H53BN12O15 and a molecular weight of 1156.93 g/mol.

Molecular Properties

• Compound Name: CID 175628066
• PubChem CID: 175628066
• Molecular Formula: C57H53BN12O15
• Molecular Weight: 1156.93 g/mol
• Exact Mass: 1156.38
• IUPAC Name: —
• SMILES: [B][C@@H]1[C@@H](OCc2cn(CCOCCn3cc(CO[C@H]4O[C@H](CN=[N+]=[N-])[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)nn3)nn2)O[C@H](CN=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C57H53BN12O15/c58-45-48(83-53(73)38-20-10-3-11-21-38)46(81-51(71)36-16-6-1-7-17-36)43(30-61-65-59)79-56(45)77-34-41-32-69(67-63-41)26-28-76-29-27-70-33-42(64-68-70)35-78-57-50(85-55(75)40-24-14-5-15-25-40)49(84-54(74)39-22-12-4-13-23-39)47(44(80-57)31-62-66-60)82-52(72)37-18-8-2-9-19-37/h1-25,32-33,43-50,56-57H,26-31,34-35H2/t43-,44-,45+,46-,47-,48-,49+,50+,56+,57+/m1/s1
• InChIKey: JXABSNLYVMUPJR-JKLWNEQJSA-N
• XLogP: 6.78
• TPSA: 336.59 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.93
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 175628066?

The IUPAC name of CID 175628066 (CID 175628066) is not available.

What is the SMILES notation for CID 175628066?

The canonical SMILES for CID 175628066 is [B][C@@H]1[C@@H](OCc2cn(CCOCCn3cc(CO[C@H]4O[C@H](CN=[N+]=[N-])[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)nn3)nn2)O[C@H](CN=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of CID 175628066?

The InChIKey is JXABSNLYVMUPJR-JKLWNEQJSA-N. The full InChI is InChI=1S/C57H53BN12O15/c58-45-48(83-53(73)38-20-10-3-11-21-38)46(81-51(71)36-16-6-1-7-17-36)43(30-61-65-59)79-56(45)77-34-41-32-69(67-63-41)26-28-76-29-27-70-33-42(64-68-70)35-78-57-50(85-55(75)40-24-14-5-15-25-40)49(84-54(74)39-22-12-4-13-23-39)47(44(80-57)31-62-66-60)82-52(72)37-18-8-2-9-19-37/h1-25,32-33,43-50,56-57H,26-31,34-35H2/t43-,44-,45+,46-,47-,48-,49+,50+,56+,57+/m1/s1.

What are the key properties of CID 175628066?

CID 175628066 has a molecular weight of 1156.93 g/mol, XLogP of 6.78, 26 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 175628066 is sourced from PubChem (CID 175628066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).