CID 160839501

C178H178B38F26O64S12-12 — CID 160839501

IUPAC—
SMILES[B]Cc1c(C[B])c(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1C[B].[B]Cc1c(C[B])c(C[B])c(OCCS(=O)(=O)[O-])c(C[B])c1C[B].[B]Cc1c(F)c(C[B])c(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1c(F)c(C[B])c(C[B])c(OCCS(=O)(=O)[O-])c1C[B].[B]Cc1c(O)cccc1OC(=O)CS(=O)(=O)[O-].[B]Cc1cc(C[B])c(OC(=O)C2C3C=CC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(C3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)cc1C[B].[B]Cc1cc(C[B])c(OCCS(=O)(=O)[O-])cc1C[B].[B]Cc1cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C[B])c1OC(=O)OC(C)(C)C.[B]Cc1cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C[B])c1OCOC
InChIInChI=1S/C22H24B3F3O7S.C22H22B3F3O7S.C21H22B3F3O7S.C16H19B2F3O7S.C14H14B5F3O4S.C13H15B5O4S.C13H12B4F4O4S.C13H15B2F3O6S.C12H13B4FO4S.C12H12B3F3O4S.C11H13B3O4S.C9H9BO6S/c2*23-7-11-5-14(8-24)19(15(6-11)9-25)35-21(30)18-13-3-1-12(2-4-13)17(18)20(29)34-16(22(26,27)28)10-36(31,32)33;22-6-10-3-13(7-23)18(14(4-10)8-24)34-20(29)17-12-2-1-11(5-12)16(17)19(28)33-15(21(25,26)27)9-35(30,31)32;1-15(2,3)28-14(22)27-13-9(6-17)4-11(5-10(13)7-18)26-12(16(19,20)21)8-29(23,24)25;15-1-7-8(2-16)10(4-18)13(11(5-19)9(7)3-17)26-12(14(20,21)22)6-27(23,24)25;14-3-8-9(4-15)11(6-17)13(12(7-18)10(8)5-16)22-1-2-23(19,20)21;14-1-6-8(3-16)12(9(4-17)7(2-15)11(6)18)25-10(13(19,20)21)5-26(22,23)24;1-22-7-23-12-8(4-14)2-10(3-9(12)5-15)24-11(13(16,17)18)6-25(19,20)21;13-3-7-9(5-15)12(21-1-2-22(18,19)20)10(6-16)8(4-14)11(7)17;13-3-7-1-9(5-15)10(2-8(7)4-14)22-11(12(16,17)18)6-23(19,20)21;12-5-8-3-10(7-14)11(4-9(8)6-13)18-1-2-19(15,16)17;10-4-6-7(11)2-1-3-8(6)16-9(12)5-17(13,14)15/h5-6,12-13,16-18H,1-4,7-10H2,(H,31,32,33);1,3,5-6,12-13,16-18H,2,4,7-10H2,(H,31,32,33);3-4,11-12,15-17H,1-2,5-9H2,(H,30,31,32);4-5,12H,6-8H2,1-3H3,(H,23,24,25);12H,1-6H2,(H,23,24,25);1-7H2,(H,19,20,21);10H,1-5H2,(H,22,23,24);2-3,11H,4-7H2,1H3,(H,19,20,21);1-6H2,(H,18,19,20);1-2,11H,3-6H2,(H,19,20,21);3-4H,1-2,5-7H2,(H,15,16,17);1-3,11H,4-5H2,(H,13,14,15)/p-12
InChIKeyUGCBJMANELICMZ-UHFFFAOYSA-B
MW4630.93 g/mol
LogP5.74
Rot. Bonds95

About CID 160839501

CID 160839501 (PubChem CID 160839501) has the molecular formula C178H178B38F26O64S12-12 and a molecular weight of 4630.93 g/mol.

Molecular Properties

Compound NameCID 160839501
PubChem CID160839501
Molecular FormulaC178H178B38F26O64S12-12
Molecular Weight4630.93 g/mol
Exact Mass4635.05
IUPAC Name—
SMILES[B]Cc1c(C[B])c(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1C[B].[B]Cc1c(C[B])c(C[B])c(OCCS(=O)(=O)[O-])c(C[B])c1C[B].[B]Cc1c(F)c(C[B])c(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1c(F)c(C[B])c(C[B])c(OCCS(=O)(=O)[O-])c1C[B].[B]Cc1c(O)cccc1OC(=O)CS(=O)(=O)[O-].[B]Cc1cc(C[B])c(OC(=O)C2C3C=CC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(C3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)cc1C[B].[B]Cc1cc(C[B])c(OCCS(=O)(=O)[O-])cc1C[B].[B]Cc1cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C[B])c1OC(=O)OC(C)(C)C.[B]Cc1cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C[B])c1OCOC
InChIInChI=1S/C22H24B3F3O7S.C22H22B3F3O7S.C21H22B3F3O7S.C16H19B2F3O7S.C14H14B5F3O4S.C13H15B5O4S.C13H12B4F4O4S.C13H15B2F3O6S.C12H13B4FO4S.C12H12B3F3O4S.C11H13B3O4S.C9H9BO6S/c2*23-7-11-5-14(8-24)19(15(6-11)9-25)35-21(30)18-13-3-1-12(2-4-13)17(18)20(29)34-16(22(26,27)28)10-36(31,32)33;22-6-10-3-13(7-23)18(14(4-10)8-24)34-20(29)17-12-2-1-11(5-12)16(17)19(28)33-15(21(25,26)27)9-35(30,31)32;1-15(2,3)28-14(22)27-13-9(6-17)4-11(5-10(13)7-18)26-12(16(19,20)21)8-29(23,24)25;15-1-7-8(2-16)10(4-18)13(11(5-19)9(7)3-17)26-12(14(20,21)22)6-27(23,24)25;14-3-8-9(4-15)11(6-17)13(12(7-18)10(8)5-16)22-1-2-23(19,20)21;14-1-6-8(3-16)12(9(4-17)7(2-15)11(6)18)25-10(13(19,20)21)5-26(22,23)24;1-22-7-23-12-8(4-14)2-10(3-9(12)5-15)24-11(13(16,17)18)6-25(19,20)21;13-3-7-9(5-15)12(21-1-2-22(18,19)20)10(6-16)8(4-14)11(7)17;13-3-7-1-9(5-15)10(2-8(7)4-14)22-11(12(16,17)18)6-23(19,20)21;12-5-8-3-10(7-14)11(4-9(8)6-13)18-1-2-19(15,16)17;10-4-6-7(11)2-1-3-8(6)16-9(12)5-17(13,14)15/h5-6,12-13,16-18H,1-4,7-10H2,(H,31,32,33);1,3,5-6,12-13,16-18H,2,4,7-10H2,(H,31,32,33);3-4,11-12,15-17H,1-2,5-9H2,(H,30,31,32);4-5,12H,6-8H2,1-3H3,(H,23,24,25);12H,1-6H2,(H,23,24,25);1-7H2,(H,19,20,21);10H,1-5H2,(H,22,23,24);2-3,11H,4-7H2,1H3,(H,19,20,21);1-6H2,(H,18,19,20);1-2,11H,3-6H2,(H,19,20,21);3-4H,1-2,5-7H2,(H,15,16,17);1-3,11H,4-5H2,(H,13,14,15)/p-12
InChIKeyUGCBJMANELICMZ-UHFFFAOYSA-B
XLogP5.74
TPSA1018.56 Ų
H-Bond Donors1
H-Bond Acceptors64
Rotatable Bonds95
Heavy Atoms318
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004630.93
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1064

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Frequently Asked Questions

What is the IUPAC name of CID 160839501?
The IUPAC name of CID 160839501 (CID 160839501) is not available.
What is the SMILES notation for CID 160839501?
The canonical SMILES for CID 160839501 is [B]Cc1c(C[B])c(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1C[B].[B]Cc1c(C[B])c(C[B])c(OCCS(=O)(=O)[O-])c(C[B])c1C[B].[B]Cc1c(F)c(C[B])c(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1c(F)c(C[B])c(C[B])c(OCCS(=O)(=O)[O-])c1C[B].[B]Cc1c(O)cccc1OC(=O)CS(=O)(=O)[O-].[B]Cc1cc(C[B])c(OC(=O)C2C3C=CC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(C3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(CC3)C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)cc1C[B].[B]Cc1cc(C[B])c(OCCS(=O)(=O)[O-])cc1C[B].[B]Cc1cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C[B])c1OC(=O)OC(C)(C)C.[B]Cc1cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C[B])c1OCOC.
What is the InChIKey of CID 160839501?
The InChIKey is UGCBJMANELICMZ-UHFFFAOYSA-B. The full InChI is InChI=1S/C22H24B3F3O7S.C22H22B3F3O7S.C21H22B3F3O7S.C16H19B2F3O7S.C14H14B5F3O4S.C13H15B5O4S.C13H12B4F4O4S.C13H15B2F3O6S.C12H13B4FO4S.C12H12B3F3O4S.C11H13B3O4S.C9H9BO6S/c2*23-7-11-5-14(8-24)19(15(6-11)9-25)35-21(30)18-13-3-1-12(2-4-13)17(18)20(29)34-16(22(26,27)28)10-36(31,32)33;22-6-10-3-13(7-23)18(14(4-10)8-24)34-20(29)17-12-2-1-11(5-12)16(17)19(28)33-15(21(25,26)27)9-35(30,31)32;1-15(2,3)28-14(22)27-13-9(6-17)4-11(5-10(13)7-18)26-12(16(19,20)21)8-29(23,24)25;15-1-7-8(2-16)10(4-18)13(11(5-19)9(7)3-17)26-12(14(20,21)22)6-27(23,24)25;14-3-8-9(4-15)11(6-17)13(12(7-18)10(8)5-16)22-1-2-23(19,20)21;14-1-6-8(3-16)12(9(4-17)7(2-15)11(6)18)25-10(13(19,20)21)5-26(22,23)24;1-22-7-23-12-8(4-14)2-10(3-9(12)5-15)24-11(13(16,17)18)6-25(19,20)21;13-3-7-9(5-15)12(21-1-2-22(18,19)20)10(6-16)8(4-14)11(7)17;13-3-7-1-9(5-15)10(2-8(7)4-14)22-11(12(16,17)18)6-23(19,20)21;12-5-8-3-10(7-14)11(4-9(8)6-13)18-1-2-19(15,16)17;10-4-6-7(11)2-1-3-8(6)16-9(12)5-17(13,14)15/h5-6,12-13,16-18H,1-4,7-10H2,(H,31,32,33);1,3,5-6,12-13,16-18H,2,4,7-10H2,(H,31,32,33);3-4,11-12,15-17H,1-2,5-9H2,(H,30,31,32);4-5,12H,6-8H2,1-3H3,(H,23,24,25);12H,1-6H2,(H,23,24,25);1-7H2,(H,19,20,21);10H,1-5H2,(H,22,23,24);2-3,11H,4-7H2,1H3,(H,19,20,21);1-6H2,(H,18,19,20);1-2,11H,3-6H2,(H,19,20,21);3-4H,1-2,5-7H2,(H,15,16,17);1-3,11H,4-5H2,(H,13,14,15)/p-12.
What are the key properties of CID 160839501?
CID 160839501 has a molecular weight of 4630.93 g/mol, XLogP of 5.74, 95 rotatable bonds, 1 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160839501 is sourced from PubChem (CID 160839501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).