CID 157261135

C96H86B15F11O40S6-4 — CID 157261135

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(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)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/C34H34B6F2O9S.C21H20B3F3O10S2.C21H18B3F3O10S.C20H18B3F3O11S2/c1-18(34(41,42)52(46,47)48)49-30(45)31-6-20-7-32(15-31,50-28(43)24-5-19(9-35)4-23(12-38)25(24)13-39)17-33(8-20,16-31)51-29(44)27-22(11-37)3-2-21(10-36)26(27)14-40;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/h2-5,18,20H,6-17H2,1H3,(H,46,47,48);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-4
InChIKeyHYCMIYLSNKDLSD-UHFFFAOYSA-J
MW2443.26 g/mol
LogP-0.25
Rot. Bonds41

About CID 157261135

CID 157261135 (PubChem CID 157261135) has the molecular formula C96H86B15F11O40S6-4 and a molecular weight of 2443.26 g/mol.

Molecular Properties

Compound NameCID 157261135
PubChem CID157261135
Molecular FormulaC96H86B15F11O40S6-4
Molecular Weight2443.26 g/mol
Exact Mass2444.43
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(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)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/C34H34B6F2O9S.C21H20B3F3O10S2.C21H18B3F3O10S.C20H18B3F3O11S2/c1-18(34(41,42)52(46,47)48)49-30(45)31-6-20-7-32(15-31,50-28(43)24-5-19(9-35)4-23(12-38)25(24)13-39)17-33(8-20,16-31)51-29(44)27-22(11-37)3-2-21(10-36)26(27)14-40;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/h2-5,18,20H,6-17H2,1H3,(H,46,47,48);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-4
InChIKeyHYCMIYLSNKDLSD-UHFFFAOYSA-J
XLogP-0.25
TPSA597.00 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds41
Heavy Atoms168
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002443.26
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

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 157261135?
The IUPAC name of CID 157261135 (CID 157261135) is not available.
What is the SMILES notation for CID 157261135?
The canonical SMILES for CID 157261135 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(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)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 157261135?
The InChIKey is HYCMIYLSNKDLSD-UHFFFAOYSA-J. The full InChI is InChI=1S/C34H34B6F2O9S.C21H20B3F3O10S2.C21H18B3F3O10S.C20H18B3F3O11S2/c1-18(34(41,42)52(46,47)48)49-30(45)31-6-20-7-32(15-31,50-28(43)24-5-19(9-35)4-23(12-38)25(24)13-39)17-33(8-20,16-31)51-29(44)27-22(11-37)3-2-21(10-36)26(27)14-40;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/h2-5,18,20H,6-17H2,1H3,(H,46,47,48);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-4.
What are the key properties of CID 157261135?
CID 157261135 has a molecular weight of 2443.26 g/mol, XLogP of -0.25, 41 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157261135 is sourced from PubChem (CID 157261135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).