CID 157090263

C124H124B27F13O43S8-8 — CID 157090263

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(OCCS(=O)(=O)[O-])c1C[B].[B]Cc1c(O)cccc1OC(=O)CS(=O)(=O)[O-].[B]Cc1cc(C[B])c(OC(=O)C2C3C=CC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[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(OC(=O)C2C3CCC(CC3)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/C22H24B3F3O7S.C22H22B3F3O7S.C21H22B3F3O7S.C14H14B5F3O4S.C13H15B5O4S.C12H13B4FO4S.C11H13B3O4S.C9H9BO6S/c2*23-7-11-5-14(8-24)19(15(6-11)9-25)35-21(30)18-13-3-1-12(2-4-13)17(18)20(29)34-16(22(26,27)28)10-36(31,32)33;22-6-10-3-13(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;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/h5-6,12-13,16-18H,1-4,7-10H2,(H,31,32,33);1,3,5-6,12-13,16-18H,2,4,7-10H2,(H,31,32,33);3-4,11-12,15-17H,1-2,5-9H2,(H,30,31,32);12H,1-6H2,(H,23,24,25);1-7H2,(H,19,20,21);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-8
InChIKeyXGEHAYYBSSBKGL-UHFFFAOYSA-F
MW3097.75 g/mol
LogP1.78
Rot. Bonds64

About CID 157090263

CID 157090263 (PubChem CID 157090263) has the molecular formula C124H124B27F13O43S8-8 and a molecular weight of 3097.75 g/mol.

Molecular Properties

Compound NameCID 157090263
PubChem CID157090263
Molecular FormulaC124H124B27F13O43S8-8
Molecular Weight3097.75 g/mol
Exact Mass3100.76
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(OCCS(=O)(=O)[O-])c1C[B].[B]Cc1c(O)cccc1OC(=O)CS(=O)(=O)[O-].[B]Cc1cc(C[B])c(OC(=O)C2C3C=CC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[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(OC(=O)C2C3CCC(CC3)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/C22H24B3F3O7S.C22H22B3F3O7S.C21H22B3F3O7S.C14H14B5F3O4S.C13H15B5O4S.C12H13B4FO4S.C11H13B3O4S.C9H9BO6S/c2*23-7-11-5-14(8-24)19(15(6-11)9-25)35-21(30)18-13-3-1-12(2-4-13)17(18)20(29)34-16(22(26,27)28)10-36(31,32)33;22-6-10-3-13(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;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/h5-6,12-13,16-18H,1-4,7-10H2,(H,31,32,33);1,3,5-6,12-13,16-18H,2,4,7-10H2,(H,31,32,33);3-4,11-12,15-17H,1-2,5-9H2,(H,30,31,32);12H,1-6H2,(H,23,24,25);1-7H2,(H,19,20,21);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-8
InChIKeyXGEHAYYBSSBKGL-UHFFFAOYSA-F
XLogP1.78
TPSA698.85 Ų
H-Bond Donors1
H-Bond Acceptors43
Rotatable Bonds64
Heavy Atoms215
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003097.75
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 157090263?
The IUPAC name of CID 157090263 (CID 157090263) is not available.
What is the SMILES notation for CID 157090263?
The canonical SMILES for CID 157090263 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(OCCS(=O)(=O)[O-])c1C[B].[B]Cc1c(O)cccc1OC(=O)CS(=O)(=O)[O-].[B]Cc1cc(C[B])c(OC(=O)C2C3C=CC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[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(OC(=O)C2C3CCC(CC3)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 157090263?
The InChIKey is XGEHAYYBSSBKGL-UHFFFAOYSA-F. The full InChI is InChI=1S/C22H24B3F3O7S.C22H22B3F3O7S.C21H22B3F3O7S.C14H14B5F3O4S.C13H15B5O4S.C12H13B4FO4S.C11H13B3O4S.C9H9BO6S/c2*23-7-11-5-14(8-24)19(15(6-11)9-25)35-21(30)18-13-3-1-12(2-4-13)17(18)20(29)34-16(22(26,27)28)10-36(31,32)33;22-6-10-3-13(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;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/h5-6,12-13,16-18H,1-4,7-10H2,(H,31,32,33);1,3,5-6,12-13,16-18H,2,4,7-10H2,(H,31,32,33);3-4,11-12,15-17H,1-2,5-9H2,(H,30,31,32);12H,1-6H2,(H,23,24,25);1-7H2,(H,19,20,21);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-8.
What are the key properties of CID 157090263?
CID 157090263 has a molecular weight of 3097.75 g/mol, XLogP of 1.78, 64 rotatable bonds, 1 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157090263 is sourced from PubChem (CID 157090263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).