CID 157455852

C120H116B18F16O42S6-6 — CID 157455852

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c1
InChIInChI=1S/C24H27B3F2O7S.C21H22B3F3O7S.C20H22B3F3O7S.C20H20B3F3O7S.C20H16B3F3O7S.C15H15B3F2O7S/c1-13(24(28,29)37(32,33)34)35-21(31)22-5-15-2-16(6-22)8-23(7-15,12-22)36-20(30)18-4-14(9-25)3-17(10-26)19(18)11-27;22-6-10-1-13(7-23)16(8-24)15(2-10)20(29)33-17-5-11-3-12(17)4-14(11)19(28)34-18(21(25,26)27)9-35(30,31)32;3*21-7-11-5-13(8-22)16(9-23)15(6-11)19(28)32-14-3-1-12(2-4-14)18(27)33-17(20(24,25)26)10-34(29,30)31;1-8(15(19,20)28(23,24)25)27-13(21)7-26-14(22)11-3-9(4-16)2-10(5-17)12(11)6-18/h3-4,13,15-16H,2,5-12H2,1H3,(H,32,33,34);1-2,11-12,14,17-18H,3-9H2,(H,30,31,32);5-6,12,14,17H,1-4,7-10H2,(H,29,30,31);1,3,5-6,12,14,17H,2,4,7-10H2,(H,29,30,31);1-6,17H,7-10H2,(H,29,30,31);2-3,8H,4-7H2,1H3,(H,23,24,25)/p-6
InChIKeyZZZOQMIQGFXOKV-UHFFFAOYSA-H
MW2921.19 g/mol
LogP7.63
Rot. Bonds54

About CID 157455852

CID 157455852 (PubChem CID 157455852) has the molecular formula C120H116B18F16O42S6-6 and a molecular weight of 2921.19 g/mol.

Molecular Properties

Compound NameCID 157455852
PubChem CID157455852
Molecular FormulaC120H116B18F16O42S6-6
Molecular Weight2921.19 g/mol
Exact Mass2922.67
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c1
InChIInChI=1S/C24H27B3F2O7S.C21H22B3F3O7S.C20H22B3F3O7S.C20H20B3F3O7S.C20H16B3F3O7S.C15H15B3F2O7S/c1-13(24(28,29)37(32,33)34)35-21(31)22-5-15-2-16(6-22)8-23(7-15,12-22)36-20(30)18-4-14(9-25)3-17(10-26)19(18)11-27;22-6-10-1-13(7-23)16(8-24)15(2-10)20(29)33-17-5-11-3-12(17)4-14(11)19(28)34-18(21(25,26)27)9-35(30,31)32;3*21-7-11-5-13(8-22)16(9-23)15(6-11)19(28)32-14-3-1-12(2-4-14)18(27)33-17(20(24,25)26)10-34(29,30)31;1-8(15(19,20)28(23,24)25)27-13(21)7-26-14(22)11-3-9(4-16)2-10(5-17)12(11)6-18/h3-4,13,15-16H,2,5-12H2,1H3,(H,32,33,34);1-2,11-12,14,17-18H,3-9H2,(H,30,31,32);5-6,12,14,17H,1-4,7-10H2,(H,29,30,31);1,3,5-6,12,14,17H,2,4,7-10H2,(H,29,30,31);1-6,17H,7-10H2,(H,29,30,31);2-3,8H,4-7H2,1H3,(H,23,24,25)/p-6
InChIKeyZZZOQMIQGFXOKV-UHFFFAOYSA-H
XLogP7.63
TPSA658.80 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds54
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002921.19
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

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 157455852?
The IUPAC name of CID 157455852 (CID 157455852) is not available.
What is the SMILES notation for CID 157455852?
The canonical SMILES for CID 157455852 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c1.
What is the InChIKey of CID 157455852?
The InChIKey is ZZZOQMIQGFXOKV-UHFFFAOYSA-H. The full InChI is InChI=1S/C24H27B3F2O7S.C21H22B3F3O7S.C20H22B3F3O7S.C20H20B3F3O7S.C20H16B3F3O7S.C15H15B3F2O7S/c1-13(24(28,29)37(32,33)34)35-21(31)22-5-15-2-16(6-22)8-23(7-15,12-22)36-20(30)18-4-14(9-25)3-17(10-26)19(18)11-27;22-6-10-1-13(7-23)16(8-24)15(2-10)20(29)33-17-5-11-3-12(17)4-14(11)19(28)34-18(21(25,26)27)9-35(30,31)32;3*21-7-11-5-13(8-22)16(9-23)15(6-11)19(28)32-14-3-1-12(2-4-14)18(27)33-17(20(24,25)26)10-34(29,30)31;1-8(15(19,20)28(23,24)25)27-13(21)7-26-14(22)11-3-9(4-16)2-10(5-17)12(11)6-18/h3-4,13,15-16H,2,5-12H2,1H3,(H,32,33,34);1-2,11-12,14,17-18H,3-9H2,(H,30,31,32);5-6,12,14,17H,1-4,7-10H2,(H,29,30,31);1,3,5-6,12,14,17H,2,4,7-10H2,(H,29,30,31);1-6,17H,7-10H2,(H,29,30,31);2-3,8H,4-7H2,1H3,(H,23,24,25)/p-6.
What are the key properties of CID 157455852?
CID 157455852 has a molecular weight of 2921.19 g/mol, XLogP of 7.63, 54 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157455852 is sourced from PubChem (CID 157455852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).