CID 159621966

C162H132B24F36O46S6-6 — CID 159621966

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC3C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCCC23)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(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc3c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cccc3c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cccc23)c(C[B])c1
InChIInChI=1S/C31H28B6F6O9S.C31H22B6F6O9S.C25H27B3F6O7S.C25H17B3F6O7S.C25H27B3F6O7S.C25H17B3F6O7S/c2*32-8-15-1-20(10-34)24(21(2-15)11-35)50-26(44)17-5-18(27(45)51-25-22(12-36)3-16(9-33)4-23(25)13-37)7-19(6-17)28(46)52-29(30(38,39)40,31(41,42)43)14-53(47,48)49;2*26-9-13-7-14(10-27)20(15(8-13)11-28)40-21(35)18-5-1-4-17-16(18)3-2-6-19(17)22(36)41-23(24(29,30)31,25(32,33)34)12-42(37,38)39;2*26-9-13-5-18(10-27)20(19(6-13)11-28)40-21(35)16-3-1-15-8-17(4-2-14(15)7-16)22(36)41-23(24(29,30)31,25(32,33)34)12-42(37,38)39/h1-4,17-19H,5-14H2,(H,47,48,49);1-7H,8-14H2,(H,47,48,49);7-8,16-19H,1-6,9-12H2,(H,37,38,39);1-8H,9-12H2,(H,37,38,39);5-6,14-17H,1-4,7-12H2,(H,37,38,39);1-8H,9-12H2,(H,37,38,39)/p-6
InChIKeyDNMXXYSEYPWBJD-UHFFFAOYSA-H
MW3950.61 g/mol
LogP18.92
Rot. Bonds64

About CID 159621966

CID 159621966 (PubChem CID 159621966) has the molecular formula C162H132B24F36O46S6-6 and a molecular weight of 3950.61 g/mol.

Molecular Properties

Compound NameCID 159621966
PubChem CID159621966
Molecular FormulaC162H132B24F36O46S6-6
Molecular Weight3950.61 g/mol
Exact Mass3952.80
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC3C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCCC23)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(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc3c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cccc3c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cccc23)c(C[B])c1
InChIInChI=1S/C31H28B6F6O9S.C31H22B6F6O9S.C25H27B3F6O7S.C25H17B3F6O7S.C25H27B3F6O7S.C25H17B3F6O7S/c2*32-8-15-1-20(10-34)24(21(2-15)11-35)50-26(44)17-5-18(27(45)51-25-22(12-36)3-16(9-33)4-23(25)13-37)7-19(6-17)28(46)52-29(30(38,39)40,31(41,42)43)14-53(47,48)49;2*26-9-13-7-14(10-27)20(15(8-13)11-28)40-21(35)18-5-1-4-17-16(18)3-2-6-19(17)22(36)41-23(24(29,30)31,25(32,33)34)12-42(37,38)39;2*26-9-13-5-18(10-27)20(19(6-13)11-28)40-21(35)16-3-1-15-8-17(4-2-14(15)7-16)22(36)41-23(24(29,30)31,25(32,33)34)12-42(37,38)39/h1-4,17-19H,5-14H2,(H,47,48,49);1-7H,8-14H2,(H,47,48,49);7-8,16-19H,1-6,9-12H2,(H,37,38,39);1-8H,9-12H2,(H,37,38,39);5-6,14-17H,1-4,7-12H2,(H,37,38,39);1-8H,9-12H2,(H,37,38,39)/p-6
InChIKeyDNMXXYSEYPWBJD-UHFFFAOYSA-H
XLogP18.92
TPSA711.40 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds64
Heavy Atoms274
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003950.61
LogP ≤ 518.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

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Related Compounds

3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonate
CID 157076657
CID 157106045
CID 157106045
CID 157106048
CID 157106048
CID 157108537
CID 157108537
CID 157172546
CID 157172546
CID 157172551
CID 157172551
CID 157177008
CID 157177008
CID 157177016
CID 157177016
1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate
CID 157194729
1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate
CID 157210983
CID 157248984
CID 157248984
CID 157248991
CID 157248991

Frequently Asked Questions

What is the IUPAC name of CID 159621966?
The IUPAC name of CID 159621966 (CID 159621966) is not available.
What is the SMILES notation for CID 159621966?
The canonical SMILES for CID 159621966 is [B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC3C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCCC23)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(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)ccc3c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cccc3c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cccc23)c(C[B])c1.
What is the InChIKey of CID 159621966?
The InChIKey is DNMXXYSEYPWBJD-UHFFFAOYSA-H. The full InChI is InChI=1S/C31H28B6F6O9S.C31H22B6F6O9S.C25H27B3F6O7S.C25H17B3F6O7S.C25H27B3F6O7S.C25H17B3F6O7S/c2*32-8-15-1-20(10-34)24(21(2-15)11-35)50-26(44)17-5-18(27(45)51-25-22(12-36)3-16(9-33)4-23(25)13-37)7-19(6-17)28(46)52-29(30(38,39)40,31(41,42)43)14-53(47,48)49;2*26-9-13-7-14(10-27)20(15(8-13)11-28)40-21(35)18-5-1-4-17-16(18)3-2-6-19(17)22(36)41-23(24(29,30)31,25(32,33)34)12-42(37,38)39;2*26-9-13-5-18(10-27)20(19(6-13)11-28)40-21(35)16-3-1-15-8-17(4-2-14(15)7-16)22(36)41-23(24(29,30)31,25(32,33)34)12-42(37,38)39/h1-4,17-19H,5-14H2,(H,47,48,49);1-7H,8-14H2,(H,47,48,49);7-8,16-19H,1-6,9-12H2,(H,37,38,39);1-8H,9-12H2,(H,37,38,39);5-6,14-17H,1-4,7-12H2,(H,37,38,39);1-8H,9-12H2,(H,37,38,39)/p-6.
What are the key properties of CID 159621966?
CID 159621966 has a molecular weight of 3950.61 g/mol, XLogP of 18.92, 64 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159621966 is sourced from PubChem (CID 159621966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).