CID 160836342

C62H61BF2N12NaO9 — CID 160836342

About CID 160836342

CID 160836342 (PubChem CID 160836342) has the molecular formula C62H61BF2N12NaO9 and a molecular weight of 1190.04 g/mol.

Molecular Properties

• Compound Name: CID 160836342
• PubChem CID: 160836342
• Molecular Formula: C62H61BF2N12NaO9
• Molecular Weight: 1190.04 g/mol
• Exact Mass: 1189.46
• IUPAC Name: —
• SMILES: C1CCOC1.O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCC(CO)CC1)CC2.O=CC1CCN(C(=O)N2CCn3cc(C4=C(c5cnc6ccccn56)C(=O)NC4=O)c4cc(F)cc(c43)C2)CC1.[B].[H-].[Na+]
• InChI: InChI=1S/C29H27FN6O4.C29H25FN6O4.C4H8O.B.Na.H/c2*30-19-11-18-14-35(29(40)33-7-4-17(16-37)5-8-33)10-9-34-15-21(20(12-19)26(18)34)24-25(28(39)32-27(24)38)22-13-31-23-3-1-2-6-36(22)23;1-2-4-5-3-1;;;/h1-3,6,11-13,15,17,37H,4-5,7-10,14,16H2,(H,32,38,39);1-3,6,11-13,15-17H,4-5,7-10,14H2,(H,32,38,39);1-4H2;;;/q;;;;+1;-1
• InChIKey: GMQWRIXGEULUBA-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 230.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1190.04
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 160836342?

The IUPAC name of CID 160836342 (CID 160836342) is not available.

What is the SMILES notation for CID 160836342?

The canonical SMILES for CID 160836342 is C1CCOC1.O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCC(CO)CC1)CC2.O=CC1CCN(C(=O)N2CCn3cc(C4=C(c5cnc6ccccn56)C(=O)NC4=O)c4cc(F)cc(c43)C2)CC1.[B].[H-].[Na+].

What is the InChIKey of CID 160836342?

The InChIKey is GMQWRIXGEULUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O4.C29H25FN6O4.C4H8O.B.Na.H/c2*30-19-11-18-14-35(29(40)33-7-4-17(16-37)5-8-33)10-9-34-15-21(20(12-19)26(18)34)24-25(28(39)32-27(24)38)22-13-31-23-3-1-2-6-36(22)23;1-2-4-5-3-1;;;/h1-3,6,11-13,15,17,37H,4-5,7-10,14,16H2,(H,32,38,39);1-3,6,11-13,15-17H,4-5,7-10,14H2,(H,32,38,39);1-4H2;;;/q;;;;+1;-1.

What are the key properties of CID 160836342?

CID 160836342 has a molecular weight of 1190.04 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160836342 is sourced from PubChem (CID 160836342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).