CID 59731807

C35H44BCl2N5O11S2Si — CID 59731807

About CID 59731807

CID 59731807 (PubChem CID 59731807) has the molecular formula C35H44BCl2N5O11S2Si and a molecular weight of 884.70 g/mol.

Molecular Properties

• Compound Name: CID 59731807
• PubChem CID: 59731807
• Molecular Formula: C35H44BCl2N5O11S2Si
• Molecular Weight: 884.70 g/mol
• Exact Mass: 883.17
• IUPAC Name: —
• SMILES: [B]OC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)O/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(CCl)CSC12)c1nc(NC(=O)OC(C)(C)C)sc1Cl
• InChI: InChI=1S/C35H44BCl2N5O11S2Si/c1-34(2,3)52-33(48)41-32-40-22(26(38)56-32)23(42-54-21(30(46)53-36)16-51-57(8,9)35(4,5)6)27(44)39-24-28(45)43-25(19(14-37)17-55-29(24)43)31(47)50-15-18-10-12-20(49-7)13-11-18/h10-13,21,24,29H,14-17H2,1-9H3,(H,39,44)(H,40,41,48)/b42-23-/t21-,24?,29?/m0/s1
• InChIKey: GPRVRPIQFJFNJL-FONPSPEMSA-N
• XLogP: 5.53
• TPSA: 193.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.70
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 59731807?

The IUPAC name of CID 59731807 (CID 59731807) is not available.

What is the SMILES notation for CID 59731807?

The canonical SMILES for CID 59731807 is [B]OC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)O/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(CCl)CSC12)c1nc(NC(=O)OC(C)(C)C)sc1Cl.

What is the InChIKey of CID 59731807?

The InChIKey is GPRVRPIQFJFNJL-FONPSPEMSA-N. The full InChI is InChI=1S/C35H44BCl2N5O11S2Si/c1-34(2,3)52-33(48)41-32-40-22(26(38)56-32)23(42-54-21(30(46)53-36)16-51-57(8,9)35(4,5)6)27(44)39-24-28(45)43-25(19(14-37)17-55-29(24)43)31(47)50-15-18-10-12-20(49-7)13-11-18/h10-13,21,24,29H,14-17H2,1-9H3,(H,39,44)(H,40,41,48)/b42-23-/t21-,24?,29?/m0/s1.

What are the key properties of CID 59731807?

CID 59731807 has a molecular weight of 884.70 g/mol, XLogP of 5.53, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59731807 is sourced from PubChem (CID 59731807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).