CID 158762179

C163H134B21F42O49S7-7 — CID 158762179

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)/C=C\C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C4)C3)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)c2ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc2)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/C25H25B3F6O7S.C25H27B3F6O7S.C25H17B3F6O7S.C25H27B3F6O7S.C25H17B3F6O7S.C21H15B3F6O7S.C17H13B3F6O7S/c26-8-13-2-16(9-27)18(17(3-13)10-28)40-19(35)21-4-14-1-15(5-21)7-22(6-14,11-21)20(36)41-23(24(29,30)31,25(32,33)34)12-42(37,38)39;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;22-7-11-5-14(8-23)16(15(6-11)9-24)36-17(31)12-1-3-13(4-2-12)18(32)37-19(20(25,26)27,21(28,29)30)10-38(33,34)35;18-5-9-3-10(6-19)14(11(4-9)7-20)32-12(27)1-2-13(28)33-15(16(21,22)23,17(24,25)26)8-34(29,30)31/h2-3,14-15H,1,4-12H2,(H,37,38,39);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);1-6H,7-10H2,(H,33,34,35);1-4H,5-8H2,(H,29,30,31)/p-7/b;;;;;;2-1-
InChIKeyFBUGLGUTUBGZND-FKVFKZOISA-G
MW4126.25 g/mol
LogP20.74
Rot. Bonds63

About CID 158762179

CID 158762179 (PubChem CID 158762179) has the molecular formula C163H134B21F42O49S7-7 and a molecular weight of 4126.25 g/mol.

Molecular Properties

Compound NameCID 158762179
PubChem CID158762179
Molecular FormulaC163H134B21F42O49S7-7
Molecular Weight4126.25 g/mol
Exact Mass4127.74
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)/C=C\C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C4)C3)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)c2ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc2)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/C25H25B3F6O7S.C25H27B3F6O7S.C25H17B3F6O7S.C25H27B3F6O7S.C25H17B3F6O7S.C21H15B3F6O7S.C17H13B3F6O7S/c26-8-13-2-16(9-27)18(17(3-13)10-28)40-19(35)21-4-14-1-15(5-21)7-22(6-14,11-21)20(36)41-23(24(29,30)31,25(32,33)34)12-42(37,38)39;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;22-7-11-5-14(8-23)16(15(6-11)9-24)36-17(31)12-1-3-13(4-2-12)18(32)37-19(20(25,26)27,21(28,29)30)10-38(33,34)35;18-5-9-3-10(6-19)14(11(4-9)7-20)32-12(27)1-2-13(28)33-15(16(21,22)23,17(24,25)26)8-34(29,30)31/h2-3,14-15H,1,4-12H2,(H,37,38,39);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);1-6H,7-10H2,(H,33,34,35);1-4H,5-8H2,(H,29,30,31)/p-7/b;;;;;;2-1-
InChIKeyFBUGLGUTUBGZND-FKVFKZOISA-G
XLogP20.74
TPSA768.60 Ų
H-Bond Donors
H-Bond Acceptors49
Rotatable Bonds63
Heavy Atoms282
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004126.25
LogP ≤ 520.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1049

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Frequently Asked Questions

What is the IUPAC name of CID 158762179?
The IUPAC name of CID 158762179 (CID 158762179) is not available.
What is the SMILES notation for CID 158762179?
The canonical SMILES for CID 158762179 is [B]Cc1cc(C[B])c(OC(=O)/C=C\C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C4)C3)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)c2ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc2)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 158762179?
The InChIKey is FBUGLGUTUBGZND-FKVFKZOISA-G. The full InChI is InChI=1S/C25H25B3F6O7S.C25H27B3F6O7S.C25H17B3F6O7S.C25H27B3F6O7S.C25H17B3F6O7S.C21H15B3F6O7S.C17H13B3F6O7S/c26-8-13-2-16(9-27)18(17(3-13)10-28)40-19(35)21-4-14-1-15(5-21)7-22(6-14,11-21)20(36)41-23(24(29,30)31,25(32,33)34)12-42(37,38)39;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;22-7-11-5-14(8-23)16(15(6-11)9-24)36-17(31)12-1-3-13(4-2-12)18(32)37-19(20(25,26)27,21(28,29)30)10-38(33,34)35;18-5-9-3-10(6-19)14(11(4-9)7-20)32-12(27)1-2-13(28)33-15(16(21,22)23,17(24,25)26)8-34(29,30)31/h2-3,14-15H,1,4-12H2,(H,37,38,39);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);1-6H,7-10H2,(H,33,34,35);1-4H,5-8H2,(H,29,30,31)/p-7/b;;;;;;2-1-.
What are the key properties of CID 158762179?
CID 158762179 has a molecular weight of 4126.25 g/mol, XLogP of 20.74, 63 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158762179 is sourced from PubChem (CID 158762179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).