CID 163452391

C88H72B8F36N2O39S6-6 — CID 163452391

About CID 163452391

CID 163452391 (PubChem CID 163452391) has the molecular formula C88H72B8F36N2O39S6-6 and a molecular weight of 2744.34 g/mol.

Molecular Properties

• Compound Name: CID 163452391
• PubChem CID: 163452391
• Molecular Formula: C88H72B8F36N2O39S6-6
• Molecular Weight: 2744.34 g/mol
• Exact Mass: 2744.22
• IUPAC Name: —
• SMILES: [B]Cc1cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1N(C)C(=O)OC(C)(C)C.[B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1NC(C)=O.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(C)=O)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(C)=O
• InChI: InChI=1S/C18H20BF6NO7S.C16H14B3F6NO6S.2C14H11BF6O7S.2C13H11BF6O6S/c1-15(2,3)33-14(28)26(4)12-6-5-10(7-11(12)8-19)13(27)32-16(17(20,21)22,18(23,24)25)9-34(29,30)31;1-7(27)26-12-9(4-18)2-8(3-17)11(10(12)5-19)13(28)32-14(15(20,21)22,16(23,24)25)6-33(29,30)31;1-7(22)27-10-4-8(2-3-9(10)5-15)11(23)28-12(13(16,17)18,14(19,20)21)6-29(24,25)26;1-7(22)27-10-4-8(5-15)2-3-9(10)11(23)28-12(13(16,17)18,14(19,20)21)6-29(24,25)26;1-25-9-4-7(2-3-8(9)5-14)10(21)26-11(12(15,16)17,13(18,19)20)6-27(22,23)24;1-25-9-4-7(5-14)2-3-8(9)10(21)26-11(12(15,16)17,13(18,19)20)6-27(22,23)24/h5-7H,8-9H2,1-4H3,(H,29,30,31);2H,3-6H2,1H3,(H,26,27)(H,29,30,31);2*2-4H,5-6H2,1H3,(H,24,25,26);2*2-4H,5-6H2,1H3,(H,22,23,24)/p-6
• InChIKey: ZZLJMIZKKACZMU-UHFFFAOYSA-H
• XLogP: 12.06
• TPSA: 630.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 39
• Rotatable Bonds: 38
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2744.34
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	39

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 163452391?

The IUPAC name of CID 163452391 (CID 163452391) is not available.

What is the SMILES notation for CID 163452391?

The canonical SMILES for CID 163452391 is [B]Cc1cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc1N(C)C(=O)OC(C)(C)C.[B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1NC(C)=O.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC(C)=O)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(OC)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(C)=O.

What is the InChIKey of CID 163452391?

The InChIKey is ZZLJMIZKKACZMU-UHFFFAOYSA-H. The full InChI is InChI=1S/C18H20BF6NO7S.C16H14B3F6NO6S.2C14H11BF6O7S.2C13H11BF6O6S/c1-15(2,3)33-14(28)26(4)12-6-5-10(7-11(12)8-19)13(27)32-16(17(20,21)22,18(23,24)25)9-34(29,30)31;1-7(27)26-12-9(4-18)2-8(3-17)11(10(12)5-19)13(28)32-14(15(20,21)22,16(23,24)25)6-33(29,30)31;1-7(22)27-10-4-8(2-3-9(10)5-15)11(23)28-12(13(16,17)18,14(19,20)21)6-29(24,25)26;1-7(22)27-10-4-8(5-15)2-3-9(10)11(23)28-12(13(16,17)18,14(19,20)21)6-29(24,25)26;1-25-9-4-7(2-3-8(9)5-14)10(21)26-11(12(15,16)17,13(18,19)20)6-27(22,23)24;1-25-9-4-7(5-14)2-3-8(9)10(21)26-11(12(15,16)17,13(18,19)20)6-27(22,23)24/h5-7H,8-9H2,1-4H3,(H,29,30,31);2H,3-6H2,1H3,(H,26,27)(H,29,30,31);2*2-4H,5-6H2,1H3,(H,24,25,26);2*2-4H,5-6H2,1H3,(H,22,23,24)/p-6.

What are the key properties of CID 163452391?

CID 163452391 has a molecular weight of 2744.34 g/mol, XLogP of 12.06, 38 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163452391 is sourced from PubChem (CID 163452391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).