CID 157467982

C119H113B22ClF13O42S7-7 — CID 157467982

IUPAC—
SMILES[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(OC(=O)c2ccc(Cl)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1
InChIInChI=1S/C22H24B3F3O7S.C22H22B3F3O7S.C21H22B3F3O7S.C20H15B3ClF3O7S.C13H15B5O4S.C12H13B4FO4S.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;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(24)5-15(14)19(29)33-16(20(25,26)27)9-35(30,31)32;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;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);1-5,16H,6-9H2,(H,30,31,32);1-7H2,(H,19,20,21);1-6H2,(H,18,19,20);1-3,11H,4-5H2,(H,13,14,15)/p-7
InChIKeyGBOVAHHTGYAHLG-UHFFFAOYSA-G
MW2959.93 g/mol
LogP4.48
Rot. Bonds57

About CID 157467982

CID 157467982 (PubChem CID 157467982) has the molecular formula C119H113B22ClF13O42S7-7 and a molecular weight of 2959.93 g/mol.

Molecular Properties

Compound NameCID 157467982
PubChem CID157467982
Molecular FormulaC119H113B22ClF13O42S7-7
Molecular Weight2959.93 g/mol
Exact Mass2961.63
IUPAC Name—
SMILES[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(OC(=O)c2ccc(Cl)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1
InChIInChI=1S/C22H24B3F3O7S.C22H22B3F3O7S.C21H22B3F3O7S.C20H15B3ClF3O7S.C13H15B5O4S.C12H13B4FO4S.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;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(24)5-15(14)19(29)33-16(20(25,26)27)9-35(30,31)32;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;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);1-5,16H,6-9H2,(H,30,31,32);1-7H2,(H,19,20,21);1-6H2,(H,18,19,20);1-3,11H,4-5H2,(H,13,14,15)/p-7
InChIKeyGBOVAHHTGYAHLG-UHFFFAOYSA-G
XLogP4.48
TPSA675.79 Ų
H-Bond Donors1
H-Bond Acceptors42
Rotatable Bonds57
Heavy Atoms204
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002959.93
LogP ≤ 54.48
H-Bond Donors ≤ 51
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 157467982?
The IUPAC name of CID 157467982 (CID 157467982) is not available.
What is the SMILES notation for CID 157467982?
The canonical SMILES for CID 157467982 is [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(OC(=O)c2ccc(Cl)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.
What is the InChIKey of CID 157467982?
The InChIKey is GBOVAHHTGYAHLG-UHFFFAOYSA-G. The full InChI is InChI=1S/C22H24B3F3O7S.C22H22B3F3O7S.C21H22B3F3O7S.C20H15B3ClF3O7S.C13H15B5O4S.C12H13B4FO4S.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;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(24)5-15(14)19(29)33-16(20(25,26)27)9-35(30,31)32;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;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);1-5,16H,6-9H2,(H,30,31,32);1-7H2,(H,19,20,21);1-6H2,(H,18,19,20);1-3,11H,4-5H2,(H,13,14,15)/p-7.
What are the key properties of CID 157467982?
CID 157467982 has a molecular weight of 2959.93 g/mol, XLogP of 4.48, 57 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157467982 is sourced from PubChem (CID 157467982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).