CID 159397543

C93H91B25F11O33S7-7 — CID 159397543

IUPAC—
SMILES[B]Cc1c(C[B])c(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1C[B].[B]Cc1c(C[B])c(C[B])c(OCCS(=O)(=O)[O-])c(C[B])c1C[B].[B]Cc1c(F)c(C[B])c(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1c(F)c(C[B])c(C[B])c(OCCS(=O)(=O)[O-])c1C[B].[B]Cc1c(O)cccc1OC(=O)CS(=O)(=O)[O-].[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(C3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OCCS(=O)(=O)[O-])cc1C[B]
InChIInChI=1S/C21H22B3F3O7S.C14H14B5F3O4S.C13H15B5O4S.C13H12B4F4O4S.C12H13B4FO4S.C11H13B3O4S.C9H9BO6S/c22-6-10-3-13(7-23)18(14(4-10)8-24)34-20(29)17-12-2-1-11(5-12)16(17)19(28)33-15(21(25,26)27)9-35(30,31)32;15-1-7-8(2-16)10(4-18)13(11(5-19)9(7)3-17)26-12(14(20,21)22)6-27(23,24)25;14-3-8-9(4-15)11(6-17)13(12(7-18)10(8)5-16)22-1-2-23(19,20)21;14-1-6-8(3-16)12(9(4-17)7(2-15)11(6)18)25-10(13(19,20)21)5-26(22,23)24;13-3-7-9(5-15)12(21-1-2-22(18,19)20)10(6-16)8(4-14)11(7)17;12-5-8-3-10(7-14)11(4-9(8)6-13)18-1-2-19(15,16)17;10-4-6-7(11)2-1-3-8(6)16-9(12)5-17(13,14)15/h3-4,11-12,15-17H,1-2,5-9H2,(H,30,31,32);12H,1-6H2,(H,23,24,25);1-7H2,(H,19,20,21);10H,1-5H2,(H,22,23,24);1-6H2,(H,18,19,20);3-4H,1-2,5-7H2,(H,15,16,17);1-3,11H,4-5H2,(H,13,14,15)/p-7
InChIKeyQHIQFJMQQYDXFB-UHFFFAOYSA-G
MW2440.46 g/mol
LogP-0.98
Rot. Bonds54

About CID 159397543

CID 159397543 (PubChem CID 159397543) has the molecular formula C93H91B25F11O33S7-7 and a molecular weight of 2440.46 g/mol.

Molecular Properties

Compound NameCID 159397543
PubChem CID159397543
Molecular FormulaC93H91B25F11O33S7-7
Molecular Weight2440.46 g/mol
Exact Mass2443.57
IUPAC Name—
SMILES[B]Cc1c(C[B])c(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1C[B].[B]Cc1c(C[B])c(C[B])c(OCCS(=O)(=O)[O-])c(C[B])c1C[B].[B]Cc1c(F)c(C[B])c(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1c(F)c(C[B])c(C[B])c(OCCS(=O)(=O)[O-])c1C[B].[B]Cc1c(O)cccc1OC(=O)CS(=O)(=O)[O-].[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(C3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OCCS(=O)(=O)[O-])cc1C[B]
InChIInChI=1S/C21H22B3F3O7S.C14H14B5F3O4S.C13H15B5O4S.C13H12B4F4O4S.C12H13B4FO4S.C11H13B3O4S.C9H9BO6S/c22-6-10-3-13(7-23)18(14(4-10)8-24)34-20(29)17-12-2-1-11(5-12)16(17)19(28)33-15(21(25,26)27)9-35(30,31)32;15-1-7-8(2-16)10(4-18)13(11(5-19)9(7)3-17)26-12(14(20,21)22)6-27(23,24)25;14-3-8-9(4-15)11(6-17)13(12(7-18)10(8)5-16)22-1-2-23(19,20)21;14-1-6-8(3-16)12(9(4-17)7(2-15)11(6)18)25-10(13(19,20)21)5-26(22,23)24;13-3-7-9(5-15)12(21-1-2-22(18,19)20)10(6-16)8(4-14)11(7)17;12-5-8-3-10(7-14)11(4-9(8)6-13)18-1-2-19(15,16)17;10-4-6-7(11)2-1-3-8(6)16-9(12)5-17(13,14)15/h3-4,11-12,15-17H,1-2,5-9H2,(H,30,31,32);12H,1-6H2,(H,23,24,25);1-7H2,(H,19,20,21);10H,1-5H2,(H,22,23,24);1-6H2,(H,18,19,20);3-4H,1-2,5-7H2,(H,15,16,17);1-3,11H,4-5H2,(H,13,14,15)/p-7
InChIKeyQHIQFJMQQYDXFB-UHFFFAOYSA-G
XLogP-0.98
TPSA545.68 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds54
Heavy Atoms169
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002440.46
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159397543?
The IUPAC name of CID 159397543 (CID 159397543) is not available.
What is the SMILES notation for CID 159397543?
The canonical SMILES for CID 159397543 is [B]Cc1c(C[B])c(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1C[B].[B]Cc1c(C[B])c(C[B])c(OCCS(=O)(=O)[O-])c(C[B])c1C[B].[B]Cc1c(F)c(C[B])c(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1c(F)c(C[B])c(C[B])c(OCCS(=O)(=O)[O-])c1C[B].[B]Cc1c(O)cccc1OC(=O)CS(=O)(=O)[O-].[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(C3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OCCS(=O)(=O)[O-])cc1C[B].
What is the InChIKey of CID 159397543?
The InChIKey is QHIQFJMQQYDXFB-UHFFFAOYSA-G. The full InChI is InChI=1S/C21H22B3F3O7S.C14H14B5F3O4S.C13H15B5O4S.C13H12B4F4O4S.C12H13B4FO4S.C11H13B3O4S.C9H9BO6S/c22-6-10-3-13(7-23)18(14(4-10)8-24)34-20(29)17-12-2-1-11(5-12)16(17)19(28)33-15(21(25,26)27)9-35(30,31)32;15-1-7-8(2-16)10(4-18)13(11(5-19)9(7)3-17)26-12(14(20,21)22)6-27(23,24)25;14-3-8-9(4-15)11(6-17)13(12(7-18)10(8)5-16)22-1-2-23(19,20)21;14-1-6-8(3-16)12(9(4-17)7(2-15)11(6)18)25-10(13(19,20)21)5-26(22,23)24;13-3-7-9(5-15)12(21-1-2-22(18,19)20)10(6-16)8(4-14)11(7)17;12-5-8-3-10(7-14)11(4-9(8)6-13)18-1-2-19(15,16)17;10-4-6-7(11)2-1-3-8(6)16-9(12)5-17(13,14)15/h3-4,11-12,15-17H,1-2,5-9H2,(H,30,31,32);12H,1-6H2,(H,23,24,25);1-7H2,(H,19,20,21);10H,1-5H2,(H,22,23,24);1-6H2,(H,18,19,20);3-4H,1-2,5-7H2,(H,15,16,17);1-3,11H,4-5H2,(H,13,14,15)/p-7.
What are the key properties of CID 159397543?
CID 159397543 has a molecular weight of 2440.46 g/mol, XLogP of -0.98, 54 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159397543 is sourced from PubChem (CID 159397543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).