CID 157428538

C118H110B18F2O42S6-6 — CID 157428538

About CID 157428538

CID 157428538 (PubChem CID 157428538) has the molecular formula C118H110B18F2O42S6-6 and a molecular weight of 2625.15 g/mol.

Molecular Properties

• Compound Name: CID 157428538
• PubChem CID: 157428538
• Molecular Formula: C118H110B18F2O42S6-6
• Molecular Weight: 2625.15 g/mol
• Exact Mass: 2626.65
• IUPAC Name: —
• SMILES: [B]Cc1cc(C[B])c(OC(=O)/C=C\C(=O)OCC(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C23CC4CC(CC(C(=O)OCCS(=O)(=O)[O-])(C4)C2)C3)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCCC2C(=O)OCCS(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cccc3cccc(C(=O)OCCS(=O)(=O)[O-])c23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccccc2C(=O)OCCS(=O)(=O)[O-])c(C[B])c1
• InChI: InChI=1S/C23H27B3O7S.C23H19B3O7S.C19H17B3O7S.C19H23B3O7S.C19H17B3O7S.C15H13B3F2O7S/c24-10-14-4-17(11-25)19(18(5-14)12-26)33-21(28)23-8-15-3-16(9-23)7-22(6-15,13-23)20(27)32-1-2-34(29,30)31;24-11-14-9-16(12-25)21(17(10-14)13-26)33-23(28)19-6-2-4-15-3-1-5-18(20(15)19)22(27)32-7-8-34(29,30)31;20-9-12-7-15(10-21)17(16(8-12)11-22)29-19(24)14-3-1-13(2-4-14)18(23)28-5-6-30(25,26)27;2*20-9-12-7-13(10-21)17(14(8-12)11-22)29-19(24)16-4-2-1-3-15(16)18(23)28-5-6-30(25,26)27;16-5-9-3-10(6-17)14(11(4-9)7-18)27-13(22)2-1-12(21)26-8-15(19,20)28(23,24)25/h4-5,15-16H,1-3,6-13H2,(H,29,30,31);1-6,9-10H,7-8,11-13H2,(H,29,30,31);1-4,7-8H,5-6,9-11H2,(H,25,26,27);7-8,15-16H,1-6,9-11H2,(H,25,26,27);1-4,7-8H,5-6,9-11H2,(H,25,26,27);1-4H,5-8H2,(H,23,24,25)/p-6/b;;;;;2-1-
• InChIKey: KWLASVIFZRNURH-TUXKUCLYSA-H
• XLogP: 4.59
• TPSA: 658.80 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 54
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2625.15
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157428538?

The IUPAC name of CID 157428538 (CID 157428538) is not available.

What is the SMILES notation for CID 157428538?

The canonical SMILES for CID 157428538 is [B]Cc1cc(C[B])c(OC(=O)/C=C\C(=O)OCC(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C23CC4CC(CC(C(=O)OCCS(=O)(=O)[O-])(C4)C2)C3)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCCC2C(=O)OCCS(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cccc3cccc(C(=O)OCCS(=O)(=O)[O-])c23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccccc2C(=O)OCCS(=O)(=O)[O-])c(C[B])c1.

What is the InChIKey of CID 157428538?

The InChIKey is KWLASVIFZRNURH-TUXKUCLYSA-H. The full InChI is InChI=1S/C23H27B3O7S.C23H19B3O7S.C19H17B3O7S.C19H23B3O7S.C19H17B3O7S.C15H13B3F2O7S/c24-10-14-4-17(11-25)19(18(5-14)12-26)33-21(28)23-8-15-3-16(9-23)7-22(6-15,13-23)20(27)32-1-2-34(29,30)31;24-11-14-9-16(12-25)21(17(10-14)13-26)33-23(28)19-6-2-4-15-3-1-5-18(20(15)19)22(27)32-7-8-34(29,30)31;20-9-12-7-15(10-21)17(16(8-12)11-22)29-19(24)14-3-1-13(2-4-14)18(23)28-5-6-30(25,26)27;2*20-9-12-7-13(10-21)17(14(8-12)11-22)29-19(24)16-4-2-1-3-15(16)18(23)28-5-6-30(25,26)27;16-5-9-3-10(6-17)14(11(4-9)7-18)27-13(22)2-1-12(21)26-8-15(19,20)28(23,24)25/h4-5,15-16H,1-3,6-13H2,(H,29,30,31);1-6,9-10H,7-8,11-13H2,(H,29,30,31);1-4,7-8H,5-6,9-11H2,(H,25,26,27);7-8,15-16H,1-6,9-11H2,(H,25,26,27);1-4,7-8H,5-6,9-11H2,(H,25,26,27);1-4H,5-8H2,(H,23,24,25)/p-6/b;;;;;2-1-.

What are the key properties of CID 157428538?

CID 157428538 has a molecular weight of 2625.15 g/mol, XLogP of 4.59, 54 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157428538 is sourced from PubChem (CID 157428538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).