CID 157172546

C162H152B22F22O51S8-8 — CID 157172546

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC3C(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CCCC23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CC2(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC3CCCC(C3)C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(C(=O)OC(CS(=O)(=O)[O-])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)ccc3c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cccc3c(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cccc23)c(C[B])c1.[B]Cc1cc(C[B])cc(OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C[B])c1O
InChIInChI=1S/C24H28B3F3O7S.C24H18B3F3O7S.C24H28B3F3O7S.C24H29B3F2O7S.C24H19B3F2O7S.C20H16B3F3O7S.C11H11B2F3O5S.C11H11B2F3O4S/c2*25-9-13-5-18(10-26)21(19(6-13)11-27)37-23(32)17-4-2-14-7-16(3-1-15(14)8-17)22(31)36-20(24(28,29)30)12-38(33,34)35;25-10-16-5-17(11-26)21(18(6-16)12-27)37-20(31)9-23(7-14-2-1-3-15(4-14)8-23)22(32)36-19(24(28,29)30)13-38(33,34)35;2*1-13(24(28,29)37(32,33)34)35-22(30)19-6-2-5-18-17(19)4-3-7-20(18)23(31)36-21-15(11-26)8-14(10-25)9-16(21)12-27;21-7-11-5-14(8-22)17(15(6-11)9-23)33-19(28)13-3-1-12(2-4-13)18(27)32-16(20(24,25)26)10-34(29,30)31;12-3-6-1-8(2-7(4-13)10(6)17)21-9(11(14,15)16)5-22(18,19)20;12-4-7-1-8(5-13)3-9(2-7)20-10(11(14,15)16)6-21(17,18)19/h5-6,14-17,20H,1-4,7-12H2,(H,33,34,35);1-8,20H,9-12H2,(H,33,34,35);5-6,14-15,19H,1-4,7-13H2,(H,33,34,35);8-9,13,17-20H,2-7,10-12H2,1H3,(H,32,33,34);2-9,13H,10-12H2,1H3,(H,32,33,34);1-6,16H,7-10H2,(H,29,30,31);1-2,9,17H,3-5H2,(H,18,19,20);1-3,10H,4-6H2,(H,17,18,19)/p-8
InChIKeyVBUIHWNKEIKHJA-UHFFFAOYSA-F
MW3827.30 g/mol
LogP15.99
Rot. Bonds67

About CID 157172546

CID 157172546 (PubChem CID 157172546) has the molecular formula C162H152B22F22O51S8-8 and a molecular weight of 3827.30 g/mol.

Molecular Properties

Compound NameCID 157172546
PubChem CID157172546
Molecular FormulaC162H152B22F22O51S8-8
Molecular Weight3827.30 g/mol
Exact Mass3828.88
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC3C(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CCCC23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CC2(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC3CCCC(C3)C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(C(=O)OC(CS(=O)(=O)[O-])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)ccc3c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cccc3c(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cccc23)c(C[B])c1.[B]Cc1cc(C[B])cc(OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C[B])c1O
InChIInChI=1S/C24H28B3F3O7S.C24H18B3F3O7S.C24H28B3F3O7S.C24H29B3F2O7S.C24H19B3F2O7S.C20H16B3F3O7S.C11H11B2F3O5S.C11H11B2F3O4S/c2*25-9-13-5-18(10-26)21(19(6-13)11-27)37-23(32)17-4-2-14-7-16(3-1-15(14)8-17)22(31)36-20(24(28,29)30)12-38(33,34)35;25-10-16-5-17(11-26)21(18(6-16)12-27)37-20(31)9-23(7-14-2-1-3-15(4-14)8-23)22(32)36-19(24(28,29)30)13-38(33,34)35;2*1-13(24(28,29)37(32,33)34)35-22(30)19-6-2-5-18-17(19)4-3-7-20(18)23(31)36-21-15(11-26)8-14(10-25)9-16(21)12-27;21-7-11-5-14(8-22)17(15(6-11)9-23)33-19(28)13-3-1-12(2-4-13)18(27)32-16(20(24,25)26)10-34(29,30)31;12-3-6-1-8(2-7(4-13)10(6)17)21-9(11(14,15)16)5-22(18,19)20;12-4-7-1-8(5-13)3-9(2-7)20-10(11(14,15)16)6-21(17,18)19/h5-6,14-17,20H,1-4,7-12H2,(H,33,34,35);1-8,20H,9-12H2,(H,33,34,35);5-6,14-15,19H,1-4,7-13H2,(H,33,34,35);8-9,13,17-20H,2-7,10-12H2,1H3,(H,32,33,34);2-9,13H,10-12H2,1H3,(H,32,33,34);1-6,16H,7-10H2,(H,29,30,31);1-2,9,17H,3-5H2,(H,18,19,20);1-3,10H,4-6H2,(H,17,18,19)/p-8
InChIKeyVBUIHWNKEIKHJA-UHFFFAOYSA-F
XLogP15.99
TPSA811.89 Ų
H-Bond Donors1
H-Bond Acceptors51
Rotatable Bonds67
Heavy Atoms265
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003827.30
LogP ≤ 515.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1051

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Frequently Asked Questions

What is the IUPAC name of CID 157172546?
The IUPAC name of CID 157172546 (CID 157172546) is not available.
What is the SMILES notation for CID 157172546?
The canonical SMILES for CID 157172546 is [B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCCC3C(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CCCC23)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CC2(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC3CCCC(C3)C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(C(=O)OC(CS(=O)(=O)[O-])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)ccc3c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cccc3c(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cccc23)c(C[B])c1.[B]Cc1cc(C[B])cc(OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc(C[B])c1O.
What is the InChIKey of CID 157172546?
The InChIKey is VBUIHWNKEIKHJA-UHFFFAOYSA-F. The full InChI is InChI=1S/C24H28B3F3O7S.C24H18B3F3O7S.C24H28B3F3O7S.C24H29B3F2O7S.C24H19B3F2O7S.C20H16B3F3O7S.C11H11B2F3O5S.C11H11B2F3O4S/c2*25-9-13-5-18(10-26)21(19(6-13)11-27)37-23(32)17-4-2-14-7-16(3-1-15(14)8-17)22(31)36-20(24(28,29)30)12-38(33,34)35;25-10-16-5-17(11-26)21(18(6-16)12-27)37-20(31)9-23(7-14-2-1-3-15(4-14)8-23)22(32)36-19(24(28,29)30)13-38(33,34)35;2*1-13(24(28,29)37(32,33)34)35-22(30)19-6-2-5-18-17(19)4-3-7-20(18)23(31)36-21-15(11-26)8-14(10-25)9-16(21)12-27;21-7-11-5-14(8-22)17(15(6-11)9-23)33-19(28)13-3-1-12(2-4-13)18(27)32-16(20(24,25)26)10-34(29,30)31;12-3-6-1-8(2-7(4-13)10(6)17)21-9(11(14,15)16)5-22(18,19)20;12-4-7-1-8(5-13)3-9(2-7)20-10(11(14,15)16)6-21(17,18)19/h5-6,14-17,20H,1-4,7-12H2,(H,33,34,35);1-8,20H,9-12H2,(H,33,34,35);5-6,14-15,19H,1-4,7-13H2,(H,33,34,35);8-9,13,17-20H,2-7,10-12H2,1H3,(H,32,33,34);2-9,13H,10-12H2,1H3,(H,32,33,34);1-6,16H,7-10H2,(H,29,30,31);1-2,9,17H,3-5H2,(H,18,19,20);1-3,10H,4-6H2,(H,17,18,19)/p-8.
What are the key properties of CID 157172546?
CID 157172546 has a molecular weight of 3827.30 g/mol, XLogP of 15.99, 67 rotatable bonds, 1 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157172546 is sourced from PubChem (CID 157172546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).