CID 159587064

C138H125B27F10O42S5-4 — CID 159587064

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)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C2)c1
InChIInChI=1S/C44H41B9F2O11S.C40H36B9F3O11S.C34H34B6F2O9S.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;41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49;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;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);1-6,25,32-35H,7-18H2,(H,57,58,59);2-5,18,20H,6-17H2,1H3,(H,46,47,48);1-2,11-17H,3-6H2,(H,29,30,31)/p-4
InChIKeySTNMMENEUGAMKU-UHFFFAOYSA-J
MW3097.71 g/mol
LogP4.31
Rot. Bonds61

About CID 159587064

CID 159587064 (PubChem CID 159587064) has the molecular formula C138H125B27F10O42S5-4 and a molecular weight of 3097.71 g/mol.

Molecular Properties

Compound NameCID 159587064
PubChem CID159587064
Molecular FormulaC138H125B27F10O42S5-4
Molecular Weight3097.71 g/mol
Exact Mass3100.86
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)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C2)c1
InChIInChI=1S/C44H41B9F2O11S.C40H36B9F3O11S.C34H34B6F2O9S.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;41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49;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;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);1-6,25,32-35H,7-18H2,(H,57,58,59);2-5,18,20H,6-17H2,1H3,(H,46,47,48);1-2,11-17H,3-6H2,(H,29,30,31)/p-4
InChIKeySTNMMENEUGAMKU-UHFFFAOYSA-J
XLogP4.31
TPSA623.30 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds61
Heavy Atoms222
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003097.71
LogP ≤ 54.31
H-Bond Donors ≤ 50
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 157471953
CID 157471953
CID 174151981
CID 174151981
CID 158591786
CID 158591786
2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate
CID 164952515
CID 157279891
CID 157279891
2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159224588
2-[3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-trimethylbenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
CID 158226036
CID 160996901
CID 160996901
CID 158677513
CID 158677513
CID 161363987
CID 161363987
CID 157296001
CID 157296001
CID 157279900
CID 157279900

Frequently Asked Questions

What is the IUPAC name of CID 159587064?
The IUPAC name of CID 159587064 (CID 159587064) is not available.
What is the SMILES notation for CID 159587064?
The canonical SMILES for CID 159587064 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)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C2)c1.
What is the InChIKey of CID 159587064?
The InChIKey is STNMMENEUGAMKU-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H41B9F2O11S.C40H36B9F3O11S.C34H34B6F2O9S.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;41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49;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;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);1-6,25,32-35H,7-18H2,(H,57,58,59);2-5,18,20H,6-17H2,1H3,(H,46,47,48);1-2,11-17H,3-6H2,(H,29,30,31)/p-4.
What are the key properties of CID 159587064?
CID 159587064 has a molecular weight of 3097.71 g/mol, XLogP of 4.31, 61 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159587064 is sourced from PubChem (CID 159587064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).