CID 157371243

C106H91B15F15O49S7-5 — CID 157371243

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C(OC(=O)C42)C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
InChIInChI=1S/2C22H20B3F3O9S.C21H20B3F3O10S2.C21H18B3F3O10S.C20H18B3F3O11S2/c23-4-8-1-9(5-24)13(6-25)10(2-8)19(29)36-17-11-3-12-16(17)21(31)37-18(12)15(11)20(30)35-14(22(26,27)28)7-38(32,33)34;23-4-8-1-9(5-24)13(6-25)10(2-8)19(29)36-17-11-3-12-16(21(31)37-18(12)17)15(11)20(30)35-14(22(26,27)28)7-38(32,33)34;22-4-8-1-9(5-23)13(6-24)10(2-8)19(28)36-16-11-3-12-17(16)37-39(33,34)18(12)15(11)20(29)35-14(21(25,26)27)7-38(30,31)32;22-3-7-1-8(4-23)10(5-24)9(2-7)18(28)36-16-14-12(13-15(35-14)17(16)37-20(13)30)19(29)34-11(21(25,26)27)6-38(31,32)33;21-3-7-1-8(4-22)10(5-23)9(2-7)18(27)36-14-13-12(17-16(35-13)15(14)37-39(17,32)33)19(28)34-11(20(24,25)26)6-38(29,30)31/h2*1-2,11-12,14-18H,3-7H2,(H,32,33,34);1-2,11-12,14-18H,3-7H2,(H,30,31,32);1-2,11-17H,3-6H2,(H,31,32,33);1-2,11-17H,3-6H2,(H,29,30,31)/p-5
InChIKeyRWFDYEYUTAAZQE-UHFFFAOYSA-I
MW2820.46 g/mol
LogP-2.40
Rot. Bonds45

About CID 157371243

CID 157371243 (PubChem CID 157371243) has the molecular formula C106H91B15F15O49S7-5 and a molecular weight of 2820.46 g/mol.

Molecular Properties

Compound NameCID 157371243
PubChem CID157371243
Molecular FormulaC106H91B15F15O49S7-5
Molecular Weight2820.46 g/mol
Exact Mass2821.39
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C(OC(=O)C42)C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
InChIInChI=1S/2C22H20B3F3O9S.C21H20B3F3O10S2.C21H18B3F3O10S.C20H18B3F3O11S2/c23-4-8-1-9(5-24)13(6-25)10(2-8)19(29)36-17-11-3-12-16(17)21(31)37-18(12)15(11)20(30)35-14(22(26,27)28)7-38(32,33)34;23-4-8-1-9(5-24)13(6-25)10(2-8)19(29)36-17-11-3-12-16(21(31)37-18(12)17)15(11)20(30)35-14(22(26,27)28)7-38(32,33)34;22-4-8-1-9(5-23)13(6-24)10(2-8)19(28)36-16-11-3-12-17(16)37-39(33,34)18(12)15(11)20(29)35-14(21(25,26)27)7-38(30,31)32;22-3-7-1-8(4-23)10(5-24)9(2-7)18(28)36-16-14-12(13-15(35-14)17(16)37-20(13)30)19(29)34-11(21(25,26)27)6-38(31,32)33;21-3-7-1-8(4-22)10(5-23)9(2-7)18(27)36-14-13-12(17-16(35-13)15(14)37-39(17,32)33)19(28)34-11(20(24,25)26)6-38(29,30)31/h2*1-2,11-12,14-18H,3-7H2,(H,32,33,34);1-2,11-12,14-18H,3-7H2,(H,30,31,32);1-2,11-17H,3-6H2,(H,31,32,33);1-2,11-17H,3-6H2,(H,29,30,31)/p-5
InChIKeyRWFDYEYUTAAZQE-UHFFFAOYSA-I
XLogP-2.40
TPSA733.10 Ų
H-Bond Donors
H-Bond Acceptors49
Rotatable Bonds45
Heavy Atoms192
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002820.46
LogP ≤ 5-2.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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 157371243?
The IUPAC name of CID 157371243 (CID 157371243) is not available.
What is the SMILES notation for CID 157371243?
The canonical SMILES for CID 157371243 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C(OC(=O)C42)C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.
What is the InChIKey of CID 157371243?
The InChIKey is RWFDYEYUTAAZQE-UHFFFAOYSA-I. The full InChI is InChI=1S/2C22H20B3F3O9S.C21H20B3F3O10S2.C21H18B3F3O10S.C20H18B3F3O11S2/c23-4-8-1-9(5-24)13(6-25)10(2-8)19(29)36-17-11-3-12-16(17)21(31)37-18(12)15(11)20(30)35-14(22(26,27)28)7-38(32,33)34;23-4-8-1-9(5-24)13(6-25)10(2-8)19(29)36-17-11-3-12-16(21(31)37-18(12)17)15(11)20(30)35-14(22(26,27)28)7-38(32,33)34;22-4-8-1-9(5-23)13(6-24)10(2-8)19(28)36-16-11-3-12-17(16)37-39(33,34)18(12)15(11)20(29)35-14(21(25,26)27)7-38(30,31)32;22-3-7-1-8(4-23)10(5-24)9(2-7)18(28)36-16-14-12(13-15(35-14)17(16)37-20(13)30)19(29)34-11(21(25,26)27)6-38(31,32)33;21-3-7-1-8(4-22)10(5-23)9(2-7)18(27)36-14-13-12(17-16(35-13)15(14)37-39(17,32)33)19(28)34-11(20(24,25)26)6-38(29,30)31/h2*1-2,11-12,14-18H,3-7H2,(H,32,33,34);1-2,11-12,14-18H,3-7H2,(H,30,31,32);1-2,11-17H,3-6H2,(H,31,32,33);1-2,11-17H,3-6H2,(H,29,30,31)/p-5.
What are the key properties of CID 157371243?
CID 157371243 has a molecular weight of 2820.46 g/mol, XLogP of -2.40, 45 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157371243 is sourced from PubChem (CID 157371243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).