CID 160975366

C121H115B18F11O42S6-6 — CID 160975366

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
InChIInChI=1S/2C22H23B3F2O7S.C22H24B3FO7S.C19H19B3F2O7S.C18H19B3F2O7S.C18H13B3F2O7S/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/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)/p-6
InChIKeyMAYYGAIVDQPPQV-UHFFFAOYSA-H
MW2837.20 g/mol
LogP6.77
Rot. Bonds48

About CID 160975366

CID 160975366 (PubChem CID 160975366) has the molecular formula C121H115B18F11O42S6-6 and a molecular weight of 2837.20 g/mol.

Molecular Properties

Compound NameCID 160975366
PubChem CID160975366
Molecular FormulaC121H115B18F11O42S6-6
Molecular Weight2837.20 g/mol
Exact Mass2838.67
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
InChIInChI=1S/2C22H23B3F2O7S.C22H24B3FO7S.C19H19B3F2O7S.C18H19B3F2O7S.C18H13B3F2O7S/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/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)/p-6
InChIKeyMAYYGAIVDQPPQV-UHFFFAOYSA-H
XLogP6.77
TPSA658.80 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds48
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002837.20
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160975366?
The IUPAC name of CID 160975366 (CID 160975366) is not available.
What is the SMILES notation for CID 160975366?
The canonical SMILES for CID 160975366 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.
What is the InChIKey of CID 160975366?
The InChIKey is MAYYGAIVDQPPQV-UHFFFAOYSA-H. The full InChI is InChI=1S/2C22H23B3F2O7S.C22H24B3FO7S.C19H19B3F2O7S.C18H19B3F2O7S.C18H13B3F2O7S/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/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)/p-6.
What are the key properties of CID 160975366?
CID 160975366 has a molecular weight of 2837.20 g/mol, XLogP of 6.77, 48 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160975366 is sourced from PubChem (CID 160975366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).