CID 163858829

C157H146B22ClF11O62S10-10 — CID 163858829

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4CC2CC(C3)C4OC(=O)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3OC(=O)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)c1.[B]Cc1cc(Cl)ccc1OC(=O)CS(=O)(=O)[O-].[B]Cc1ccc(OC(=O)CS(=O)(=O)[O-])cc1.[B]Cc1cccc(OC(=O)CS(=O)(=O)[O-])c1.[B]Cc1ccccc1OC(=O)CS(=O)(=O)[O-]
InChIInChI=1S/2C22H23B3F2O7S.C22H24B3FO7S.C19H19B3F2O7S.C18H19B3F2O7S.C18H13B3F2O7S.C9H8BClO5S.3C9H9BO5S/c23-8-12-2-15(9-24)17(10-25)16(3-12)18(28)33-20-4-13-1-14(5-20)7-21(6-13,11-20)34-19(29)22(26,27)35(30,31)32;23-7-10-1-15(8-24)17(9-25)16(2-10)20(28)33-18-11-3-13-5-12(18)6-14(4-11)19(13)34-21(29)22(26,27)35(30,31)32;23-8-12-2-15(9-24)17(10-25)16(3-12)19(27)32-21-4-13-1-14(5-21)7-22(6-13,11-21)33-20(28)18(26)34(29,30)31;20-6-9-1-12(7-21)14(8-22)13(2-9)17(25)30-15-4-11-3-10(15)5-16(11)31-18(26)19(23,24)32(27,28)29;2*19-7-10-5-11(8-20)15(9-21)14(6-10)16(24)29-12-1-3-13(4-2-12)30-17(25)18(22,23)31(26,27)28;10-4-6-3-7(11)1-2-8(6)16-9(12)5-17(13,14)15;10-5-7-1-3-8(4-2-7)15-9(11)6-16(12,13)14;10-5-7-2-1-3-8(4-7)15-9(11)6-16(12,13)14;10-5-7-3-1-2-4-8(7)15-9(11)6-16(12,13)14/h2-3,13-14H,1,4-11H2,(H,30,31,32);1-2,11-14,18-19H,3-9H2,(H,30,31,32);2-3,13-14,18H,1,4-11H2,(H,29,30,31);1-2,10-11,15-16H,3-8H2,(H,27,28,29);5-6,12-13H,1-4,7-9H2,(H,26,27,28);1-6H,7-9H2,(H,26,27,28);1-3H,4-5H2,(H,13,14,15);3*1-4H,5-6H2,(H,12,13,14)/p-10
InChIKeyYXLXLISDQQBSRT-UHFFFAOYSA-D
MW3827.80 g/mol
LogP6.65
Rot. Bonds64

About CID 163858829

CID 163858829 (PubChem CID 163858829) has the molecular formula C157H146B22ClF11O62S10-10 and a molecular weight of 3827.80 g/mol.

Molecular Properties

Compound NameCID 163858829
PubChem CID163858829
Molecular FormulaC157H146B22ClF11O62S10-10
Molecular Weight3827.80 g/mol
Exact Mass3828.71
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4CC2CC(C3)C4OC(=O)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3OC(=O)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)c1.[B]Cc1cc(Cl)ccc1OC(=O)CS(=O)(=O)[O-].[B]Cc1ccc(OC(=O)CS(=O)(=O)[O-])cc1.[B]Cc1cccc(OC(=O)CS(=O)(=O)[O-])c1.[B]Cc1ccccc1OC(=O)CS(=O)(=O)[O-]
InChIInChI=1S/2C22H23B3F2O7S.C22H24B3FO7S.C19H19B3F2O7S.C18H19B3F2O7S.C18H13B3F2O7S.C9H8BClO5S.3C9H9BO5S/c23-8-12-2-15(9-24)17(10-25)16(3-12)18(28)33-20-4-13-1-14(5-20)7-21(6-13,11-20)34-19(29)22(26,27)35(30,31)32;23-7-10-1-15(8-24)17(9-25)16(2-10)20(28)33-18-11-3-13-5-12(18)6-14(4-11)19(13)34-21(29)22(26,27)35(30,31)32;23-8-12-2-15(9-24)17(10-25)16(3-12)19(27)32-21-4-13-1-14(5-21)7-22(6-13,11-21)33-20(28)18(26)34(29,30)31;20-6-9-1-12(7-21)14(8-22)13(2-9)17(25)30-15-4-11-3-10(15)5-16(11)31-18(26)19(23,24)32(27,28)29;2*19-7-10-5-11(8-20)15(9-21)14(6-10)16(24)29-12-1-3-13(4-2-12)30-17(25)18(22,23)31(26,27)28;10-4-6-3-7(11)1-2-8(6)16-9(12)5-17(13,14)15;10-5-7-1-3-8(4-2-7)15-9(11)6-16(12,13)14;10-5-7-2-1-3-8(4-7)15-9(11)6-16(12,13)14;10-5-7-3-1-2-4-8(7)15-9(11)6-16(12,13)14/h2-3,13-14H,1,4-11H2,(H,30,31,32);1-2,11-14,18-19H,3-9H2,(H,30,31,32);2-3,13-14,18H,1,4-11H2,(H,29,30,31);1-2,10-11,15-16H,3-8H2,(H,27,28,29);5-6,12-13H,1-4,7-9H2,(H,26,27,28);1-6H,7-9H2,(H,26,27,28);1-3H,4-5H2,(H,13,14,15);3*1-4H,5-6H2,(H,12,13,14)/p-10
InChIKeyYXLXLISDQQBSRT-UHFFFAOYSA-D
XLogP6.65
TPSA992.80 Ų
H-Bond Donors
H-Bond Acceptors62
Rotatable Bonds64
Heavy Atoms263
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003827.80
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1062

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Frequently Asked Questions

What is the IUPAC name of CID 163858829?
The IUPAC name of CID 163858829 (CID 163858829) is not available.
What is the SMILES notation for CID 163858829?
The canonical SMILES for CID 163858829 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4CC2CC(C3)C4OC(=O)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3OC(=O)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)c1.[B]Cc1cc(Cl)ccc1OC(=O)CS(=O)(=O)[O-].[B]Cc1ccc(OC(=O)CS(=O)(=O)[O-])cc1.[B]Cc1cccc(OC(=O)CS(=O)(=O)[O-])c1.[B]Cc1ccccc1OC(=O)CS(=O)(=O)[O-].
What is the InChIKey of CID 163858829?
The InChIKey is YXLXLISDQQBSRT-UHFFFAOYSA-D. The full InChI is InChI=1S/2C22H23B3F2O7S.C22H24B3FO7S.C19H19B3F2O7S.C18H19B3F2O7S.C18H13B3F2O7S.C9H8BClO5S.3C9H9BO5S/c23-8-12-2-15(9-24)17(10-25)16(3-12)18(28)33-20-4-13-1-14(5-20)7-21(6-13,11-20)34-19(29)22(26,27)35(30,31)32;23-7-10-1-15(8-24)17(9-25)16(2-10)20(28)33-18-11-3-13-5-12(18)6-14(4-11)19(13)34-21(29)22(26,27)35(30,31)32;23-8-12-2-15(9-24)17(10-25)16(3-12)19(27)32-21-4-13-1-14(5-21)7-22(6-13,11-21)33-20(28)18(26)34(29,30)31;20-6-9-1-12(7-21)14(8-22)13(2-9)17(25)30-15-4-11-3-10(15)5-16(11)31-18(26)19(23,24)32(27,28)29;2*19-7-10-5-11(8-20)15(9-21)14(6-10)16(24)29-12-1-3-13(4-2-12)30-17(25)18(22,23)31(26,27)28;10-4-6-3-7(11)1-2-8(6)16-9(12)5-17(13,14)15;10-5-7-1-3-8(4-2-7)15-9(11)6-16(12,13)14;10-5-7-2-1-3-8(4-7)15-9(11)6-16(12,13)14;10-5-7-3-1-2-4-8(7)15-9(11)6-16(12,13)14/h2-3,13-14H,1,4-11H2,(H,30,31,32);1-2,11-14,18-19H,3-9H2,(H,30,31,32);2-3,13-14,18H,1,4-11H2,(H,29,30,31);1-2,10-11,15-16H,3-8H2,(H,27,28,29);5-6,12-13H,1-4,7-9H2,(H,26,27,28);1-6H,7-9H2,(H,26,27,28);1-3H,4-5H2,(H,13,14,15);3*1-4H,5-6H2,(H,12,13,14)/p-10.
What are the key properties of CID 163858829?
CID 163858829 has a molecular weight of 3827.80 g/mol, XLogP of 6.65, 64 rotatable bonds, 0 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163858829 is sourced from PubChem (CID 163858829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).