CID 158723892

C140H126B24F13O51S7-5 — CID 158723892

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C4)c1.[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/C44H41B9F2O11S.C34H34B6F2O9S.C21H20B3F3O10S2.C21H18B3F3O10S.C20H18B3F3O11S2/c1-23(44(54,55)67(60,61)62)63-39(59)40-17-41(64-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)20-42(18-40,65-37(57)31-7-25(9-46)5-29(13-50)33(31)15-52)22-43(19-40,21-41)66-38(58)35-27(11-48)3-2-26(10-47)34(35)16-53;1-18(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/h2-7,23H,8-22H2,1H3,(H,60,61,62);2-5,18,20H,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-5
InChIKeyUHRFPLXQJUTBAR-UHFFFAOYSA-I
MW3355.43 g/mol
LogP1.98
Rot. Bonds60

About CID 158723892

CID 158723892 (PubChem CID 158723892) has the molecular formula C140H126B24F13O51S7-5 and a molecular weight of 3355.43 g/mol.

Molecular Properties

Compound NameCID 158723892
PubChem CID158723892
Molecular FormulaC140H126B24F13O51S7-5
Molecular Weight3355.43 g/mol
Exact Mass3357.74
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C4)c1.[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/C44H41B9F2O11S.C34H34B6F2O9S.C21H20B3F3O10S2.C21H18B3F3O10S.C20H18B3F3O11S2/c1-23(44(54,55)67(60,61)62)63-39(59)40-17-41(64-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)20-42(18-40,65-37(57)31-7-25(9-46)5-29(13-50)33(31)15-52)22-43(19-40,21-41)66-38(58)35-27(11-48)3-2-26(10-47)34(35)16-53;1-18(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/h2-7,23H,8-22H2,1H3,(H,60,61,62);2-5,18,20H,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-5
InChIKeyUHRFPLXQJUTBAR-UHFFFAOYSA-I
XLogP1.98
TPSA759.40 Ų
H-Bond Donors
H-Bond Acceptors51
Rotatable Bonds60
Heavy Atoms235
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003355.43
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1051

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Frequently Asked Questions

What is the IUPAC name of CID 158723892?
The IUPAC name of CID 158723892 (CID 158723892) is not available.
What is the SMILES notation for CID 158723892?
The canonical SMILES for CID 158723892 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C4)c1.[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 158723892?
The InChIKey is UHRFPLXQJUTBAR-UHFFFAOYSA-I. The full InChI is InChI=1S/C44H41B9F2O11S.C34H34B6F2O9S.C21H20B3F3O10S2.C21H18B3F3O10S.C20H18B3F3O11S2/c1-23(44(54,55)67(60,61)62)63-39(59)40-17-41(64-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)20-42(18-40,65-37(57)31-7-25(9-46)5-29(13-50)33(31)15-52)22-43(19-40,21-41)66-38(58)35-27(11-48)3-2-26(10-47)34(35)16-53;1-18(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/h2-7,23H,8-22H2,1H3,(H,60,61,62);2-5,18,20H,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-5.
What are the key properties of CID 158723892?
CID 158723892 has a molecular weight of 3355.43 g/mol, XLogP of 1.98, 60 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158723892 is sourced from PubChem (CID 158723892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).