CID 158275630

C87H71B8F30O35S5-5 — CID 158275630

About CID 158275630

CID 158275630 (PubChem CID 158275630) has the molecular formula C87H71B8F30O35S5-5 and a molecular weight of 2493.26 g/mol.

Molecular Properties

• Compound Name: CID 158275630
• PubChem CID: 158275630
• Molecular Formula: C87H71B8F30O35S5-5
• Molecular Weight: 2493.26 g/mol
• Exact Mass: 2493.27
• IUPAC Name: —
• SMILES: [B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1C2CC3OC(=O)C1C3C2.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1CC2CCC1C2.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1CCCCC1
• InChI: InChI=1S/C21H17BF6O9S.C20H19BF6O7S.C19H19BF6O7S.C14H11B3F6O6S.C13H10B2F6O6S/c22-6-9-2-1-8(16(29)37-19(20(23,24)25,21(26,27)28)7-38(32,33)34)4-12(9)35-17(30)14-10-3-11-13(5-10)36-18(31)15(11)14;21-8-13-4-3-12(7-15(13)33-17(29)14-6-10-1-2-11(14)5-10)16(28)34-18(19(22,23)24,20(25,26)27)9-35(30,31)32;20-9-13-7-6-12(8-14(13)32-15(27)11-4-2-1-3-5-11)16(28)33-17(18(21,22)23,19(24,25)26)10-34(29,30)31;15-2-6-1-7(3-16)10(24)8(4-17)9(6)11(25)29-12(13(18,19)20,14(21,22)23)5-30(26,27)28;14-3-6-1-7(4-15)9(22)8(2-6)10(23)27-11(12(16,17)18,13(19,20)21)5-28(24,25)26/h1-2,4,10-11,13-15H,3,5-7H2,(H,32,33,34);3-4,7,10-11,14H,1-2,5-6,8-9H2,(H,30,31,32);6-8,11H,1-5,9-10H2,(H,29,30,31);1,24H,2-5H2,(H,26,27,28);1-2,22H,3-5H2,(H,24,25,26)/p-5
• InChIKey: OWWGBBNCODYOJP-UHFFFAOYSA-I
• XLogP: 10.95
• TPSA: 563.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 34
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2493.26
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

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 158275630?

The IUPAC name of CID 158275630 (CID 158275630) is not available.

What is the SMILES notation for CID 158275630?

The canonical SMILES for CID 158275630 is [B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1C2CC3OC(=O)C1C3C2.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1CC2CCC1C2.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1CCCCC1.

What is the InChIKey of CID 158275630?

The InChIKey is OWWGBBNCODYOJP-UHFFFAOYSA-I. The full InChI is InChI=1S/C21H17BF6O9S.C20H19BF6O7S.C19H19BF6O7S.C14H11B3F6O6S.C13H10B2F6O6S/c22-6-9-2-1-8(16(29)37-19(20(23,24)25,21(26,27)28)7-38(32,33)34)4-12(9)35-17(30)14-10-3-11-13(5-10)36-18(31)15(11)14;21-8-13-4-3-12(7-15(13)33-17(29)14-6-10-1-2-11(14)5-10)16(28)34-18(19(22,23)24,20(25,26)27)9-35(30,31)32;20-9-13-7-6-12(8-14(13)32-15(27)11-4-2-1-3-5-11)16(28)33-17(18(21,22)23,19(24,25)26)10-34(29,30)31;15-2-6-1-7(3-16)10(24)8(4-17)9(6)11(25)29-12(13(18,19)20,14(21,22)23)5-30(26,27)28;14-3-6-1-7(4-15)9(22)8(2-6)10(23)27-11(12(16,17)18,13(19,20)21)5-28(24,25)26/h1-2,4,10-11,13-15H,3,5-7H2,(H,32,33,34);3-4,7,10-11,14H,1-2,5-6,8-9H2,(H,30,31,32);6-8,11H,1-5,9-10H2,(H,29,30,31);1,24H,2-5H2,(H,26,27,28);1-2,22H,3-5H2,(H,24,25,26)/p-5.

What are the key properties of CID 158275630?

CID 158275630 has a molecular weight of 2493.26 g/mol, XLogP of 10.95, 34 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158275630 is sourced from PubChem (CID 158275630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).