CID 157355857

C115H105B24F4O31S3-3 — CID 157355857

About CID 157355857

CID 157355857 (PubChem CID 157355857) has the molecular formula C115H105B24F4O31S3-3 and a molecular weight of 2414.75 g/mol.

Molecular Properties

• Compound Name: CID 157355857
• PubChem CID: 157355857
• Molecular Formula: C115H105B24F4O31S3-3
• Molecular Weight: 2414.75 g/mol
• Exact Mass: 2417.80
• IUPAC Name: —
• SMILES: [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C4)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C2)c1
• InChI: InChI=1S/C43H39B9F2O11S.C39H37B9O11S.C33H32B6F2O9S/c44-7-23-3-27(11-48)31(13-50)29(5-23)35(55)63-40-16-39(38(58)62-22-43(53,54)66(59,60)61)17-41(19-40,64-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)21-42(18-39,20-40)65-37(57)34-26(10-47)2-1-25(9-46)33(34)15-52;40-11-20-3-23(14-43)30(17-46)27(6-20)36(49)57-26-9-33(58-37(50)28-7-21(12-41)4-24(15-44)31(28)18-47)35(39(52)56-1-2-60(53,54)55)34(10-26)59-38(51)29-8-22(13-42)5-25(16-45)32(29)19-48;34-8-18-3-22(11-37)24(12-38)23(4-18)27(42)49-31-6-19-5-30(14-31,29(44)48-17-33(40,41)51(45,46)47)15-32(7-19,16-31)50-28(43)26-21(10-36)2-1-20(9-35)25(26)13-39/h1-6H,7-22H2,(H,59,60,61);3-8,26,33-35H,1-2,9-19H2,(H,53,54,55);1-4,19H,5-17H2,(H,45,46,47)/p-3
• InChIKey: FYPVYHXQPYLYNL-UHFFFAOYSA-K
• XLogP: 3.87
• TPSA: 460.90 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 52
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2414.75
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 157355857?

The IUPAC name of CID 157355857 (CID 157355857) is not available.

What is the SMILES notation for CID 157355857?

The canonical SMILES for CID 157355857 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C4)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C2)c1.

What is the InChIKey of CID 157355857?

The InChIKey is FYPVYHXQPYLYNL-UHFFFAOYSA-K. The full InChI is InChI=1S/C43H39B9F2O11S.C39H37B9O11S.C33H32B6F2O9S/c44-7-23-3-27(11-48)31(13-50)29(5-23)35(55)63-40-16-39(38(58)62-22-43(53,54)66(59,60)61)17-41(19-40,64-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)21-42(18-39,20-40)65-37(57)34-26(10-47)2-1-25(9-46)33(34)15-52;40-11-20-3-23(14-43)30(17-46)27(6-20)36(49)57-26-9-33(58-37(50)28-7-21(12-41)4-24(15-44)31(28)18-47)35(39(52)56-1-2-60(53,54)55)34(10-26)59-38(51)29-8-22(13-42)5-25(16-45)32(29)19-48;34-8-18-3-22(11-37)24(12-38)23(4-18)27(42)49-31-6-19-5-30(14-31,29(44)48-17-33(40,41)51(45,46)47)15-32(7-19,16-31)50-28(43)26-21(10-36)2-1-20(9-35)25(26)13-39/h1-6H,7-22H2,(H,59,60,61);3-8,26,33-35H,1-2,9-19H2,(H,53,54,55);1-4,19H,5-17H2,(H,45,46,47)/p-3.

What are the key properties of CID 157355857?

CID 157355857 has a molecular weight of 2414.75 g/mol, XLogP of 3.87, 52 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157355857 is sourced from PubChem (CID 157355857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).