CID 167546696

C110H82B5F30O36S5-5 — CID 167546696

About CID 167546696

CID 167546696 (PubChem CID 167546696) has the molecular formula C110H82B5F30O36S5-5 and a molecular weight of 2764.16 g/mol.

Molecular Properties

• Compound Name: CID 167546696
• PubChem CID: 167546696
• Molecular Formula: C110H82B5F30O36S5-5
• Molecular Weight: 2764.16 g/mol
• Exact Mass: 2763.32
• IUPAC Name: —
• SMILES: [B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C23CC4CC(C2)C(=O)C(C4)C3)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C23CC4CC(CC(C4)C2)C3)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C2C=Cc3ccccc32)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)c2cccc3ccccc23)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)c2ccccc2)c1
• InChI: InChI=1S/C23H21BF6O8S.C23H23BF6O7S.C23H15BF6O7S.C22H15BF6O7S.C19H13BF6O7S/c24-9-11-1-2-15(18(32)38-21(22(25,26)27,23(28,29)30)10-39(34,35)36)16(5-11)37-19(33)20-6-12-3-13(7-20)17(31)14(4-12)8-20;24-10-12-1-2-16(18(31)37-21(22(25,26)27,23(28,29)30)11-38(33,34)35)17(6-12)36-19(32)20-7-13-3-14(8-20)5-15(4-13)9-20;24-11-13-8-9-17(20(32)37-21(22(25,26)27,23(28,29)30)12-38(33,34)35)18(10-13)36-19(31)16-7-3-5-14-4-1-2-6-15(14)16;23-10-12-5-7-16(17(9-12)35-18(30)15-8-6-13-3-1-2-4-14(13)15)19(31)36-20(21(24,25)26,22(27,28)29)11-37(32,33)34;20-9-11-6-7-13(14(8-11)32-15(27)12-4-2-1-3-5-12)16(28)33-17(18(21,22)23,19(24,25)26)10-34(29,30)31/h1-2,5,12-14H,3-4,6-10H2,(H,34,35,36);1-2,6,13-15H,3-5,7-11H2,(H,33,34,35);1-10H,11-12H2,(H,33,34,35);1-9,15H,10-11H2,(H,32,33,34);1-8H,9-10H2,(H,29,30,31)/p-5
• InChIKey: LJLBROYAWPYDGA-UHFFFAOYSA-I
• XLogP: 18.33
• TPSA: 566.07 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2764.16
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 167546696?

The IUPAC name of CID 167546696 (CID 167546696) is not available.

What is the SMILES notation for CID 167546696?

The canonical SMILES for CID 167546696 is [B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C23CC4CC(C2)C(=O)C(C4)C3)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C23CC4CC(CC(C4)C2)C3)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)C2C=Cc3ccccc32)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)c2cccc3ccccc23)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(=O)c2ccccc2)c1.

What is the InChIKey of CID 167546696?

The InChIKey is LJLBROYAWPYDGA-UHFFFAOYSA-I. The full InChI is InChI=1S/C23H21BF6O8S.C23H23BF6O7S.C23H15BF6O7S.C22H15BF6O7S.C19H13BF6O7S/c24-9-11-1-2-15(18(32)38-21(22(25,26)27,23(28,29)30)10-39(34,35)36)16(5-11)37-19(33)20-6-12-3-13(7-20)17(31)14(4-12)8-20;24-10-12-1-2-16(18(31)37-21(22(25,26)27,23(28,29)30)11-38(33,34)35)17(6-12)36-19(32)20-7-13-3-14(8-20)5-15(4-13)9-20;24-11-13-8-9-17(20(32)37-21(22(25,26)27,23(28,29)30)12-38(33,34)35)18(10-13)36-19(31)16-7-3-5-14-4-1-2-6-15(14)16;23-10-12-5-7-16(17(9-12)35-18(30)15-8-6-13-3-1-2-4-14(13)15)19(31)36-20(21(24,25)26,22(27,28)29)11-37(32,33)34;20-9-11-6-7-13(14(8-11)32-15(27)12-4-2-1-3-5-12)16(28)33-17(18(21,22)23,19(24,25)26)10-34(29,30)31/h1-2,5,12-14H,3-4,6-10H2,(H,34,35,36);1-2,6,13-15H,3-5,7-11H2,(H,33,34,35);1-10H,11-12H2,(H,33,34,35);1-9,15H,10-11H2,(H,32,33,34);1-8H,9-10H2,(H,29,30,31)/p-5.

What are the key properties of CID 167546696?

CID 167546696 has a molecular weight of 2764.16 g/mol, XLogP of 18.33, 35 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167546696 is sourced from PubChem (CID 167546696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).