CID 164995589

C129H111B23F13O43S5-5 — CID 164995589

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)Oc2c(C[B])cc(C[B])cc2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc2C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c2)c(C[B])c1.[B]Cc1ccc(CCOC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.[B]Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C40H31B9F2O11S.C30H24B6F2O9S.C26H23B6F3O9S.C17H20BF3O7S.C16H18BF3O7S/c1-19(40(50,51)63(56,57)58)59-36(52)29-8-31(38(54)61-34-25(15-46)4-21(11-42)5-26(34)16-47)32(39(55)62-35-27(17-48)6-22(12-43)7-28(35)18-49)9-30(29)37(53)60-33-23(13-44)2-20(10-41)3-24(33)14-45;1-15(30(37,38)48(42,43)44)45-27(39)18-6-19(28(40)46-25-21(11-33)2-16(9-31)3-22(25)12-34)8-20(7-18)29(41)47-26-23(13-35)4-17(10-32)5-24(26)14-36;1-25(22(36)42-19(26(33,34)35)12-45(39,40)41,23(37)43-20-15(8-29)2-13(6-27)3-16(20)9-30)24(38)44-21-17(10-31)4-14(7-28)5-18(21)11-32;18-10-13-6-4-12(5-7-13)8-9-27-15(22)2-1-3-16(23)28-14(17(19,20)21)11-29(24,25)26;17-8-11-4-1-2-5-12(11)9-26-14(21)6-3-7-15(22)27-13(16(18,19)20)10-28(23,24)25/h2-9,19H,10-18H2,1H3,(H,56,57,58);2-8,15H,9-14H2,1H3,(H,42,43,44);2-5,19H,6-12H2,1H3,(H,39,40,41);4-7,14H,1-3,8-11H2,(H,24,25,26);1-2,4-5,13H,3,6-10H2,(H,23,24,25)/p-5
InChIKeyQENAMRQNOFCUTO-UHFFFAOYSA-I
MW3005.25 g/mol
LogP7.32
Rot. Bonds68

About CID 164995589

CID 164995589 (PubChem CID 164995589) has the molecular formula C129H111B23F13O43S5-5 and a molecular weight of 3005.25 g/mol.

Molecular Properties

Compound NameCID 164995589
PubChem CID164995589
Molecular FormulaC129H111B23F13O43S5-5
Molecular Weight3005.25 g/mol
Exact Mass3007.71
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)Oc2c(C[B])cc(C[B])cc2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc2C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c2)c(C[B])c1.[B]Cc1ccc(CCOC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.[B]Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C40H31B9F2O11S.C30H24B6F2O9S.C26H23B6F3O9S.C17H20BF3O7S.C16H18BF3O7S/c1-19(40(50,51)63(56,57)58)59-36(52)29-8-31(38(54)61-34-25(15-46)4-21(11-42)5-26(34)16-47)32(39(55)62-35-27(17-48)6-22(12-43)7-28(35)18-49)9-30(29)37(53)60-33-23(13-44)2-20(10-41)3-24(33)14-45;1-15(30(37,38)48(42,43)44)45-27(39)18-6-19(28(40)46-25-21(11-33)2-16(9-31)3-22(25)12-34)8-20(7-18)29(41)47-26-23(13-35)4-17(10-32)5-24(26)14-36;1-25(22(36)42-19(26(33,34)35)12-45(39,40)41,23(37)43-20-15(8-29)2-13(6-27)3-16(20)9-30)24(38)44-21-17(10-31)4-14(7-28)5-18(21)11-32;18-10-13-6-4-12(5-7-13)8-9-27-15(22)2-1-3-16(23)28-14(17(19,20)21)11-29(24,25)26;17-8-11-4-1-2-5-12(11)9-26-14(21)6-3-7-15(22)27-13(16(18,19)20)10-28(23,24)25/h2-9,19H,10-18H2,1H3,(H,56,57,58);2-8,15H,9-14H2,1H3,(H,42,43,44);2-5,19H,6-12H2,1H3,(H,39,40,41);4-7,14H,1-3,8-11H2,(H,24,25,26);1-2,4-5,13H,3,6-10H2,(H,23,24,25)/p-5
InChIKeyQENAMRQNOFCUTO-UHFFFAOYSA-I
XLogP7.32
TPSA654.20 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds68
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003005.25
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 164995589 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 162162915
CID 162162915
1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate
CID 159136421
CID 167549176
CID 167549176
CID 167575178
CID 167575178
CID 167595172
CID 167595172
CID 158677513
CID 158677513
2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate
CID 158332577
CID 160652810
CID 160652810
CID 158591786
CID 158591786
CID 157279894
CID 157279894
CID 174096042
CID 174096042
CID 157279891
CID 157279891

Frequently Asked Questions

What is the IUPAC name of CID 164995589?
The IUPAC name of CID 164995589 (CID 164995589) is not available.
What is the SMILES notation for CID 164995589?
The canonical SMILES for CID 164995589 is [B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)Oc2c(C[B])cc(C[B])cc2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc2C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c2)c(C[B])c1.[B]Cc1ccc(CCOC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.[B]Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.
What is the InChIKey of CID 164995589?
The InChIKey is QENAMRQNOFCUTO-UHFFFAOYSA-I. The full InChI is InChI=1S/C40H31B9F2O11S.C30H24B6F2O9S.C26H23B6F3O9S.C17H20BF3O7S.C16H18BF3O7S/c1-19(40(50,51)63(56,57)58)59-36(52)29-8-31(38(54)61-34-25(15-46)4-21(11-42)5-26(34)16-47)32(39(55)62-35-27(17-48)6-22(12-43)7-28(35)18-49)9-30(29)37(53)60-33-23(13-44)2-20(10-41)3-24(33)14-45;1-15(30(37,38)48(42,43)44)45-27(39)18-6-19(28(40)46-25-21(11-33)2-16(9-31)3-22(25)12-34)8-20(7-18)29(41)47-26-23(13-35)4-17(10-32)5-24(26)14-36;1-25(22(36)42-19(26(33,34)35)12-45(39,40)41,23(37)43-20-15(8-29)2-13(6-27)3-16(20)9-30)24(38)44-21-17(10-31)4-14(7-28)5-18(21)11-32;18-10-13-6-4-12(5-7-13)8-9-27-15(22)2-1-3-16(23)28-14(17(19,20)21)11-29(24,25)26;17-8-11-4-1-2-5-12(11)9-26-14(21)6-3-7-15(22)27-13(16(18,19)20)10-28(23,24)25/h2-9,19H,10-18H2,1H3,(H,56,57,58);2-8,15H,9-14H2,1H3,(H,42,43,44);2-5,19H,6-12H2,1H3,(H,39,40,41);4-7,14H,1-3,8-11H2,(H,24,25,26);1-2,4-5,13H,3,6-10H2,(H,23,24,25)/p-5.
What are the key properties of CID 164995589?
CID 164995589 has a molecular weight of 3005.25 g/mol, XLogP of 7.32, 68 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164995589 is sourced from PubChem (CID 164995589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).