CID 158591786

C150H145B20F24O53S7-7 — CID 158591786

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(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)OC2C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c1.[B]Cc1ccc(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)cc1.[B]Cc1cccc(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
InChIInChI=1S/C24H27B3F2O7S.C21H22B3F3O7S.C20H22B3F3O7S.C20H20B3F3O7S.C20H16B3F3O7S.C16H16BF5O4.C15H15B3F2O7S.C14H14BF3O7S/c1-13(24(28,29)37(32,33)34)35-21(31)22-5-15-2-16(6-22)8-23(7-15,12-22)36-20(30)18-4-14(9-25)3-17(10-26)19(18)11-27;22-6-10-1-13(7-23)16(8-24)15(2-10)20(29)33-17-5-11-3-12(17)4-14(11)19(28)34-18(21(25,26)27)9-35(30,31)32;3*21-7-11-5-13(8-22)16(9-23)15(6-11)19(28)32-14-3-1-12(2-4-14)18(27)33-17(20(24,25)26)10-34(29,30)31;1-15(18,19)14(16(20,21)22)26-12(23)3-2-8-25-13(24)11-6-4-10(9-17)5-7-11;1-8(15(19,20)28(23,24)25)27-13(21)7-26-14(22)11-3-9(4-16)2-10(5-17)12(11)6-18;15-7-9-2-1-3-10(6-9)13(20)24-5-4-12(19)25-11(14(16,17)18)8-26(21,22)23/h3-4,13,15-16H,2,5-12H2,1H3,(H,32,33,34);1-2,11-12,14,17-18H,3-9H2,(H,30,31,32);5-6,12,14,17H,1-4,7-10H2,(H,29,30,31);1,3,5-6,12,14,17H,2,4,7-10H2,(H,29,30,31);1-6,17H,7-10H2,(H,29,30,31);4-7,14H,2-3,8-9H2,1H3;2-3,8H,4-7H2,1H3,(H,23,24,25);1-3,6,11H,4-5,7-8H2,(H,21,22,23)/p-7
InChIKeyMCHJJMXYIRNLQL-UHFFFAOYSA-G
MW3692.42 g/mol
LogP11.98
Rot. Bonds70

About CID 158591786

CID 158591786 (PubChem CID 158591786) has the molecular formula C150H145B20F24O53S7-7 and a molecular weight of 3692.42 g/mol.

Molecular Properties

Compound NameCID 158591786
PubChem CID158591786
Molecular FormulaC150H145B20F24O53S7-7
Molecular Weight3692.42 g/mol
Exact Mass3693.82
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(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)OC2C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c1.[B]Cc1ccc(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)cc1.[B]Cc1cccc(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
InChIInChI=1S/C24H27B3F2O7S.C21H22B3F3O7S.C20H22B3F3O7S.C20H20B3F3O7S.C20H16B3F3O7S.C16H16BF5O4.C15H15B3F2O7S.C14H14BF3O7S/c1-13(24(28,29)37(32,33)34)35-21(31)22-5-15-2-16(6-22)8-23(7-15,12-22)36-20(30)18-4-14(9-25)3-17(10-26)19(18)11-27;22-6-10-1-13(7-23)16(8-24)15(2-10)20(29)33-17-5-11-3-12(17)4-14(11)19(28)34-18(21(25,26)27)9-35(30,31)32;3*21-7-11-5-13(8-22)16(9-23)15(6-11)19(28)32-14-3-1-12(2-4-14)18(27)33-17(20(24,25)26)10-34(29,30)31;1-15(18,19)14(16(20,21)22)26-12(23)3-2-8-25-13(24)11-6-4-10(9-17)5-7-11;1-8(15(19,20)28(23,24)25)27-13(21)7-26-14(22)11-3-9(4-16)2-10(5-17)12(11)6-18;15-7-9-2-1-3-10(6-9)13(20)24-5-4-12(19)25-11(14(16,17)18)8-26(21,22)23/h3-4,13,15-16H,2,5-12H2,1H3,(H,32,33,34);1-2,11-12,14,17-18H,3-9H2,(H,30,31,32);5-6,12,14,17H,1-4,7-10H2,(H,29,30,31);1,3,5-6,12,14,17H,2,4,7-10H2,(H,29,30,31);1-6,17H,7-10H2,(H,29,30,31);4-7,14H,2-3,8-9H2,1H3;2-3,8H,4-7H2,1H3,(H,23,24,25);1-3,6,11H,4-5,7-8H2,(H,21,22,23)/p-7
InChIKeyMCHJJMXYIRNLQL-UHFFFAOYSA-G
XLogP11.98
TPSA821.20 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds70
Heavy Atoms254
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003692.42
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1053

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Related Compounds

CID 157279891
CID 157279891
1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate
CID 167669064
CID 160996901
CID 160996901
CID 167595172
CID 167595172
CID 158677513
CID 158677513
CID 162162915
CID 162162915
CID 159587064
CID 159587064
1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate
CID 159070839
CID 157471953
CID 157471953
1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate
CID 165027039
CID 167575178
CID 167575178
CID 157279900
CID 157279900

Frequently Asked Questions

What is the IUPAC name of CID 158591786?
The IUPAC name of CID 158591786 (CID 158591786) is not available.
What is the SMILES notation for CID 158591786?
The canonical SMILES for CID 158591786 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(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)OC2C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c1.[B]Cc1ccc(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)cc1.[B]Cc1cccc(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.
What is the InChIKey of CID 158591786?
The InChIKey is MCHJJMXYIRNLQL-UHFFFAOYSA-G. The full InChI is InChI=1S/C24H27B3F2O7S.C21H22B3F3O7S.C20H22B3F3O7S.C20H20B3F3O7S.C20H16B3F3O7S.C16H16BF5O4.C15H15B3F2O7S.C14H14BF3O7S/c1-13(24(28,29)37(32,33)34)35-21(31)22-5-15-2-16(6-22)8-23(7-15,12-22)36-20(30)18-4-14(9-25)3-17(10-26)19(18)11-27;22-6-10-1-13(7-23)16(8-24)15(2-10)20(29)33-17-5-11-3-12(17)4-14(11)19(28)34-18(21(25,26)27)9-35(30,31)32;3*21-7-11-5-13(8-22)16(9-23)15(6-11)19(28)32-14-3-1-12(2-4-14)18(27)33-17(20(24,25)26)10-34(29,30)31;1-15(18,19)14(16(20,21)22)26-12(23)3-2-8-25-13(24)11-6-4-10(9-17)5-7-11;1-8(15(19,20)28(23,24)25)27-13(21)7-26-14(22)11-3-9(4-16)2-10(5-17)12(11)6-18;15-7-9-2-1-3-10(6-9)13(20)24-5-4-12(19)25-11(14(16,17)18)8-26(21,22)23/h3-4,13,15-16H,2,5-12H2,1H3,(H,32,33,34);1-2,11-12,14,17-18H,3-9H2,(H,30,31,32);5-6,12,14,17H,1-4,7-10H2,(H,29,30,31);1,3,5-6,12,14,17H,2,4,7-10H2,(H,29,30,31);1-6,17H,7-10H2,(H,29,30,31);4-7,14H,2-3,8-9H2,1H3;2-3,8H,4-7H2,1H3,(H,23,24,25);1-3,6,11H,4-5,7-8H2,(H,21,22,23)/p-7.
What are the key properties of CID 158591786?
CID 158591786 has a molecular weight of 3692.42 g/mol, XLogP of 11.98, 70 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158591786 is sourced from PubChem (CID 158591786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).