CID 157407926

C111H100B27F6O49S9-9 — CID 157407926

IUPAC—
SMILES[B]Cc1c(C[B])c(C[B])c(OC(=O)CS(=O)(=O)[O-])c(C[B])c1C[B].[B]Cc1cc(C[B])c(C[B])c(OC(=O)CS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCC(=O)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CS(=O)(=O)[O-])c(C[B])c1.[B]Cc1ccc(OC(=O)CS(=O)(=O)[O-])c(C[B])c1.[B]Cc1ccc(OC(=O)CS(=O)(=O)[O-])c(C[B])c1C[B].[B]Cc1cccc(OC(=O)CS(=O)(=O)[O-])c1C[B]
InChIInChI=1S/C18H19B3F2O6S.C14H13B3F2O6S.C13H13B5O5S.C13H11B3F2O7S.3C11H11B3O5S.2C10H10B2O5S/c19-7-10-5-13(8-20)15(14(6-10)9-21)29-17(25)12-3-1-11(2-4-12)16(24)18(22,23)30(26,27)28;15-5-8-3-9(6-16)13(10(4-8)7-17)25-12(21)2-1-11(20)14(18,19)26(22,23)24;14-1-7-8(2-15)10(4-17)13(11(5-18)9(7)3-16)23-12(19)6-24(20,21)22;14-3-7-1-8(4-15)11(9(2-7)5-16)25-10(19)6-24-12(20)13(17,18)26(21,22)23;12-3-7-1-8(4-13)9(5-14)10(2-7)19-11(15)6-20(16,17)18;12-3-7-1-8(4-13)11(9(2-7)5-14)19-10(15)6-20(16,17)18;12-3-7-1-2-10(9(5-14)8(7)4-13)19-11(15)6-20(16,17)18;11-4-7-1-2-9(8(3-7)5-12)17-10(13)6-18(14,15)16;11-4-7-2-1-3-9(8(7)5-12)17-10(13)6-18(14,15)16/h5-6,11-12H,1-4,7-9H2,(H,26,27,28);3-4H,1-2,5-7H2,(H,22,23,24);1-6H2,(H,20,21,22);1-2H,3-6H2,(H,21,22,23);3*1-2H,3-6H2,(H,16,17,18);2*1-3H,4-6H2,(H,14,15,16)/p-9
InChIKeyJQOMNJXUTPXXSE-UHFFFAOYSA-E
MW2912.49 g/mol
LogP-4.67
Rot. Bonds61

About CID 157407926

CID 157407926 (PubChem CID 157407926) has the molecular formula C111H100B27F6O49S9-9 and a molecular weight of 2912.49 g/mol.

Molecular Properties

Compound NameCID 157407926
PubChem CID157407926
Molecular FormulaC111H100B27F6O49S9-9
Molecular Weight2912.49 g/mol
Exact Mass2915.53
IUPAC Name—
SMILES[B]Cc1c(C[B])c(C[B])c(OC(=O)CS(=O)(=O)[O-])c(C[B])c1C[B].[B]Cc1cc(C[B])c(C[B])c(OC(=O)CS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCC(=O)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CS(=O)(=O)[O-])c(C[B])c1.[B]Cc1ccc(OC(=O)CS(=O)(=O)[O-])c(C[B])c1.[B]Cc1ccc(OC(=O)CS(=O)(=O)[O-])c(C[B])c1C[B].[B]Cc1cccc(OC(=O)CS(=O)(=O)[O-])c1C[B]
InChIInChI=1S/C18H19B3F2O6S.C14H13B3F2O6S.C13H13B5O5S.C13H11B3F2O7S.3C11H11B3O5S.2C10H10B2O5S/c19-7-10-5-13(8-20)15(14(6-10)9-21)29-17(25)12-3-1-11(2-4-12)16(24)18(22,23)30(26,27)28;15-5-8-3-9(6-16)13(10(4-8)7-17)25-12(21)2-1-11(20)14(18,19)26(22,23)24;14-1-7-8(2-15)10(4-17)13(11(5-18)9(7)3-16)23-12(19)6-24(20,21)22;14-3-7-1-8(4-15)11(9(2-7)5-16)25-10(19)6-24-12(20)13(17,18)26(21,22)23;12-3-7-1-8(4-13)9(5-14)10(2-7)19-11(15)6-20(16,17)18;12-3-7-1-8(4-13)11(9(2-7)5-14)19-10(15)6-20(16,17)18;12-3-7-1-2-10(9(5-14)8(7)4-13)19-11(15)6-20(16,17)18;11-4-7-1-2-9(8(3-7)5-12)17-10(13)6-18(14,15)16;11-4-7-2-1-3-9(8(7)5-12)17-10(13)6-18(14,15)16/h5-6,11-12H,1-4,7-9H2,(H,26,27,28);3-4H,1-2,5-7H2,(H,22,23,24);1-6H2,(H,20,21,22);1-2H,3-6H2,(H,21,22,23);3*1-2H,3-6H2,(H,16,17,18);2*1-3H,4-6H2,(H,14,15,16)/p-9
InChIKeyJQOMNJXUTPXXSE-UHFFFAOYSA-E
XLogP-4.67
TPSA811.94 Ų
H-Bond Donors
H-Bond Acceptors49
Rotatable Bonds61
Heavy Atoms202
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002912.49
LogP ≤ 5-4.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1049

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 157407926?
The IUPAC name of CID 157407926 (CID 157407926) is not available.
What is the SMILES notation for CID 157407926?
The canonical SMILES for CID 157407926 is [B]Cc1c(C[B])c(C[B])c(OC(=O)CS(=O)(=O)[O-])c(C[B])c1C[B].[B]Cc1cc(C[B])c(C[B])c(OC(=O)CS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCC(=O)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CS(=O)(=O)[O-])c(C[B])c1.[B]Cc1ccc(OC(=O)CS(=O)(=O)[O-])c(C[B])c1.[B]Cc1ccc(OC(=O)CS(=O)(=O)[O-])c(C[B])c1C[B].[B]Cc1cccc(OC(=O)CS(=O)(=O)[O-])c1C[B].
What is the InChIKey of CID 157407926?
The InChIKey is JQOMNJXUTPXXSE-UHFFFAOYSA-E. The full InChI is InChI=1S/C18H19B3F2O6S.C14H13B3F2O6S.C13H13B5O5S.C13H11B3F2O7S.3C11H11B3O5S.2C10H10B2O5S/c19-7-10-5-13(8-20)15(14(6-10)9-21)29-17(25)12-3-1-11(2-4-12)16(24)18(22,23)30(26,27)28;15-5-8-3-9(6-16)13(10(4-8)7-17)25-12(21)2-1-11(20)14(18,19)26(22,23)24;14-1-7-8(2-15)10(4-17)13(11(5-18)9(7)3-16)23-12(19)6-24(20,21)22;14-3-7-1-8(4-15)11(9(2-7)5-16)25-10(19)6-24-12(20)13(17,18)26(21,22)23;12-3-7-1-8(4-13)9(5-14)10(2-7)19-11(15)6-20(16,17)18;12-3-7-1-8(4-13)11(9(2-7)5-14)19-10(15)6-20(16,17)18;12-3-7-1-2-10(9(5-14)8(7)4-13)19-11(15)6-20(16,17)18;11-4-7-1-2-9(8(3-7)5-12)17-10(13)6-18(14,15)16;11-4-7-2-1-3-9(8(7)5-12)17-10(13)6-18(14,15)16/h5-6,11-12H,1-4,7-9H2,(H,26,27,28);3-4H,1-2,5-7H2,(H,22,23,24);1-6H2,(H,20,21,22);1-2H,3-6H2,(H,21,22,23);3*1-2H,3-6H2,(H,16,17,18);2*1-3H,4-6H2,(H,14,15,16)/p-9.
What are the key properties of CID 157407926?
CID 157407926 has a molecular weight of 2912.49 g/mol, XLogP of -4.67, 61 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157407926 is sourced from PubChem (CID 157407926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).