CID 157128348

C82H70B22F18O30S6-6 — CID 157128348

About CID 157128348

CID 157128348 (PubChem CID 157128348) has the molecular formula C82H70B22F18O30S6-6 and a molecular weight of 2307.66 g/mol.

Molecular Properties

• Compound Name: CID 157128348
• PubChem CID: 157128348
• Molecular Formula: C82H70B22F18O30S6-6
• Molecular Weight: 2307.66 g/mol
• Exact Mass: 2310.41
• IUPAC Name: —
• SMILES: [B]Cc1c(C[B])c(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1C[B].[B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1
• InChI: InChI=1S/2C15H14B5F3O5S.C14H13B4F3O5S.2C13H12B3F3O5S.C12H11B2F3O5S/c2*16-1-7-8(2-17)10(4-19)13(11(5-20)9(7)3-18)14(24)28-12(15(21,22)23)6-29(25,26)27;15-2-7-1-8(3-16)10(5-18)12(9(7)4-17)13(22)26-11(14(19,20)21)6-27(23,24)25;14-3-7-1-8(4-15)10(5-16)9(2-7)12(20)24-11(13(17,18)19)6-25(21,22)23;14-3-7-1-8(4-15)11(9(2-7)5-16)12(20)24-10(13(17,18)19)6-25(21,22)23;13-4-7-1-2-9(8(3-7)5-14)11(18)22-10(12(15,16)17)6-23(19,20)21/h2*12H,1-6H2,(H,25,26,27);1,11H,2-6H2,(H,23,24,25);1-2,11H,3-6H2,(H,21,22,23);1-2,10H,3-6H2,(H,21,22,23);1-3,10H,4-6H2,(H,19,20,21)/p-6
• InChIKey: AEOYPOSGMITDRT-UHFFFAOYSA-H
• XLogP: 0.62
• TPSA: 501.00 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 46
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2307.66
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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 157128348?

The IUPAC name of CID 157128348 (CID 157128348) is not available.

What is the SMILES notation for CID 157128348?

The canonical SMILES for CID 157128348 is [B]Cc1c(C[B])c(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1C[B].[B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.

What is the InChIKey of CID 157128348?

The InChIKey is AEOYPOSGMITDRT-UHFFFAOYSA-H. The full InChI is InChI=1S/2C15H14B5F3O5S.C14H13B4F3O5S.2C13H12B3F3O5S.C12H11B2F3O5S/c2*16-1-7-8(2-17)10(4-19)13(11(5-20)9(7)3-18)14(24)28-12(15(21,22)23)6-29(25,26)27;15-2-7-1-8(3-16)10(5-18)12(9(7)4-17)13(22)26-11(14(19,20)21)6-27(23,24)25;14-3-7-1-8(4-15)10(5-16)9(2-7)12(20)24-11(13(17,18)19)6-25(21,22)23;14-3-7-1-8(4-15)11(9(2-7)5-16)12(20)24-10(13(17,18)19)6-25(21,22)23;13-4-7-1-2-9(8(3-7)5-14)11(18)22-10(12(15,16)17)6-23(19,20)21/h2*12H,1-6H2,(H,25,26,27);1,11H,2-6H2,(H,23,24,25);1-2,11H,3-6H2,(H,21,22,23);1-2,10H,3-6H2,(H,21,22,23);1-3,10H,4-6H2,(H,19,20,21)/p-6.

What are the key properties of CID 157128348?

CID 157128348 has a molecular weight of 2307.66 g/mol, XLogP of 0.62, 46 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157128348 is sourced from PubChem (CID 157128348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).