CID 163490396

C139H128B19ClF9O55S9-9 — CID 163490396

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(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.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;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);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-9
InChIKeyMRYRUWBWLLKOHP-UHFFFAOYSA-E
MW3378.96 g/mol
LogP5.81
Rot. Bonds56

About CID 163490396

CID 163490396 (PubChem CID 163490396) has the molecular formula C139H128B19ClF9O55S9-9 and a molecular weight of 3378.96 g/mol.

Molecular Properties

Compound NameCID 163490396
PubChem CID163490396
Molecular FormulaC139H128B19ClF9O55S9-9
Molecular Weight3378.96 g/mol
Exact Mass3379.61
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(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.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;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);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-9
InChIKeyMRYRUWBWLLKOHP-UHFFFAOYSA-E
XLogP5.81
TPSA883.00 Ų
H-Bond Donors
H-Bond Acceptors55
Rotatable Bonds56
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003378.96
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1055

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Frequently Asked Questions

What is the IUPAC name of CID 163490396?
The IUPAC name of CID 163490396 (CID 163490396) is not available.
What is the SMILES notation for CID 163490396?
The canonical SMILES for CID 163490396 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(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 163490396?
The InChIKey is MRYRUWBWLLKOHP-UHFFFAOYSA-E. The full InChI is InChI=1S/2C22H23B3F2O7S.C22H24B3FO7S.C19H19B3F2O7S.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;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);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-9.
What are the key properties of CID 163490396?
CID 163490396 has a molecular weight of 3378.96 g/mol, XLogP of 5.81, 56 rotatable bonds, 0 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163490396 is sourced from PubChem (CID 163490396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).