CID 167695291

C145H114B21F42O49S7-7 — CID 167695291

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)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)C2CCCCC2C(=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)CCCCC(=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)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)c2cccc3cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccccc2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1
InChIInChI=1S/C25H17B3F6O7S.C21H21B3F6O7S.C21H15B3F6O7S.C21H21B3F6O7S.C21H15B3F6O7S.C19H19B3F6O7S.C17H13B3F6O7S/c26-9-13-7-15(10-27)20(16(8-13)11-28)40-21(35)17-5-1-3-14-4-2-6-18(19(14)17)22(36)41-23(24(29,30)31,25(32,33)34)12-42(37,38)39;2*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;2*22-7-11-5-12(8-23)16(13(6-11)9-24)36-17(31)14-3-1-2-4-15(14)18(32)37-19(20(25,26)27,21(28,29)30)10-38(33,34)35;20-7-11-5-12(8-21)16(13(6-11)9-22)34-14(29)3-1-2-4-15(30)35-17(18(23,24)25,19(26,27)28)10-36(31,32)33;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/h1-8H,9-12H2,(H,37,38,39);5-6,12-13H,1-4,7-10H2,(H,33,34,35);1-6H,7-10H2,(H,33,34,35);5-6,14-15H,1-4,7-10H2,(H,33,34,35);1-6H,7-10H2,(H,33,34,35);5-6H,1-4,7-10H2,(H,31,32,33);1-4H,5-8H2,(H,29,30,31)/p-7/b;;;;;;2-1-
InChIKeyCGUXPVZIIKYYLI-FKVFKZOISA-G
MW3889.89 g/mol
LogP16.51
Rot. Bonds66

About CID 167695291

CID 167695291 (PubChem CID 167695291) has the molecular formula C145H114B21F42O49S7-7 and a molecular weight of 3889.89 g/mol.

Molecular Properties

Compound NameCID 167695291
PubChem CID167695291
Molecular FormulaC145H114B21F42O49S7-7
Molecular Weight3889.89 g/mol
Exact Mass3891.58
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)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)C2CCCCC2C(=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)CCCCC(=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)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)c2cccc3cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccccc2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1
InChIInChI=1S/C25H17B3F6O7S.C21H21B3F6O7S.C21H15B3F6O7S.C21H21B3F6O7S.C21H15B3F6O7S.C19H19B3F6O7S.C17H13B3F6O7S/c26-9-13-7-15(10-27)20(16(8-13)11-28)40-21(35)17-5-1-3-14-4-2-6-18(19(14)17)22(36)41-23(24(29,30)31,25(32,33)34)12-42(37,38)39;2*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;2*22-7-11-5-12(8-23)16(13(6-11)9-24)36-17(31)14-3-1-2-4-15(14)18(32)37-19(20(25,26)27,21(28,29)30)10-38(33,34)35;20-7-11-5-12(8-21)16(13(6-11)9-22)34-14(29)3-1-2-4-15(30)35-17(18(23,24)25,19(26,27)28)10-36(31,32)33;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/h1-8H,9-12H2,(H,37,38,39);5-6,12-13H,1-4,7-10H2,(H,33,34,35);1-6H,7-10H2,(H,33,34,35);5-6,14-15H,1-4,7-10H2,(H,33,34,35);1-6H,7-10H2,(H,33,34,35);5-6H,1-4,7-10H2,(H,31,32,33);1-4H,5-8H2,(H,29,30,31)/p-7/b;;;;;;2-1-
InChIKeyCGUXPVZIIKYYLI-FKVFKZOISA-G
XLogP16.51
TPSA768.60 Ų
H-Bond Donors
H-Bond Acceptors49
Rotatable Bonds66
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003889.89
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1049

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Frequently Asked Questions

What is the IUPAC name of CID 167695291?
The IUPAC name of CID 167695291 (CID 167695291) is not available.
What is the SMILES notation for CID 167695291?
The canonical SMILES for CID 167695291 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)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)C2CCCCC2C(=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)CCCCC(=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)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)c2cccc3cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccccc2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1.
What is the InChIKey of CID 167695291?
The InChIKey is CGUXPVZIIKYYLI-FKVFKZOISA-G. The full InChI is InChI=1S/C25H17B3F6O7S.C21H21B3F6O7S.C21H15B3F6O7S.C21H21B3F6O7S.C21H15B3F6O7S.C19H19B3F6O7S.C17H13B3F6O7S/c26-9-13-7-15(10-27)20(16(8-13)11-28)40-21(35)17-5-1-3-14-4-2-6-18(19(14)17)22(36)41-23(24(29,30)31,25(32,33)34)12-42(37,38)39;2*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;2*22-7-11-5-12(8-23)16(13(6-11)9-24)36-17(31)14-3-1-2-4-15(14)18(32)37-19(20(25,26)27,21(28,29)30)10-38(33,34)35;20-7-11-5-12(8-21)16(13(6-11)9-22)34-14(29)3-1-2-4-15(30)35-17(18(23,24)25,19(26,27)28)10-36(31,32)33;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/h1-8H,9-12H2,(H,37,38,39);5-6,12-13H,1-4,7-10H2,(H,33,34,35);1-6H,7-10H2,(H,33,34,35);5-6,14-15H,1-4,7-10H2,(H,33,34,35);1-6H,7-10H2,(H,33,34,35);5-6H,1-4,7-10H2,(H,31,32,33);1-4H,5-8H2,(H,29,30,31)/p-7/b;;;;;;2-1-.
What are the key properties of CID 167695291?
CID 167695291 has a molecular weight of 3889.89 g/mol, XLogP of 16.51, 66 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167695291 is sourced from PubChem (CID 167695291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).