CID 167549176

C106H98B18F22O44S8-8 — CID 167549176

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)/C=C/C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.[B]Cc1cccc(OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1ccccc1OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C17H18B3F3O7S.C16H17B3F2O7S.C16H15B3F2O7S.C15H14B3F3O7S.C12H12B3F3O4S.3C10H10BF3O4S/c18-6-10-4-11(7-19)16(12(5-10)8-20)30-15(25)3-1-2-14(24)29-13(17(21,22)23)9-31(26,27)28;2*1-9(16(20,21)29(24,25)26)27-13(22)2-3-14(23)28-15-11(7-18)4-10(6-17)5-12(15)8-19;16-4-8-1-9(5-17)14(10(2-8)6-18)28-13(23)3-12(22)27-11(15(19,20)21)7-29(24,25)26;13-3-7-1-8(4-14)11(9(2-7)5-15)22-10(12(16,17)18)6-23(19,20)21;11-5-7-1-3-8(4-2-7)18-9(10(12,13)14)6-19(15,16)17;11-5-7-2-1-3-8(4-7)18-9(10(12,13)14)6-19(15,16)17;11-5-7-3-1-2-4-8(7)18-9(10(12,13)14)6-19(15,16)17/h4-5,13H,1-3,6-9H2,(H,26,27,28);4-5,9H,2-3,6-8H2,1H3,(H,24,25,26);2-5,9H,6-8H2,1H3,(H,24,25,26);1-2,11H,3-7H2,(H,24,25,26);1-2,10H,3-6H2,(H,19,20,21);3*1-4,9H,5-6H2,(H,15,16,17)/p-8/b;;3-2+;;;;;
InChIKeyIHLJZGPLISOIPP-HQAAHRIGSA-F
MW2945.01 g/mol
LogP5.64
Rot. Bonds61

About CID 167549176

CID 167549176 (PubChem CID 167549176) has the molecular formula C106H98B18F22O44S8-8 and a molecular weight of 2945.01 g/mol.

Molecular Properties

Compound NameCID 167549176
PubChem CID167549176
Molecular FormulaC106H98B18F22O44S8-8
Molecular Weight2945.01 g/mol
Exact Mass2946.46
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)/C=C/C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.[B]Cc1cccc(OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1ccccc1OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C17H18B3F3O7S.C16H17B3F2O7S.C16H15B3F2O7S.C15H14B3F3O7S.C12H12B3F3O4S.3C10H10BF3O4S/c18-6-10-4-11(7-19)16(12(5-10)8-20)30-15(25)3-1-2-14(24)29-13(17(21,22)23)9-31(26,27)28;2*1-9(16(20,21)29(24,25)26)27-13(22)2-3-14(23)28-15-11(7-18)4-10(6-17)5-12(15)8-19;16-4-8-1-9(5-17)14(10(2-8)6-18)28-13(23)3-12(22)27-11(15(19,20)21)7-29(24,25)26;13-3-7-1-8(4-14)11(9(2-7)5-15)22-10(12(16,17)18)6-23(19,20)21;11-5-7-1-3-8(4-2-7)18-9(10(12,13)14)6-19(15,16)17;11-5-7-2-1-3-8(4-7)18-9(10(12,13)14)6-19(15,16)17;11-5-7-3-1-2-4-8(7)18-9(10(12,13)14)6-19(15,16)17/h4-5,13H,1-3,6-9H2,(H,26,27,28);4-5,9H,2-3,6-8H2,1H3,(H,24,25,26);2-5,9H,6-8H2,1H3,(H,24,25,26);1-2,11H,3-7H2,(H,24,25,26);1-2,10H,3-6H2,(H,19,20,21);3*1-4,9H,5-6H2,(H,15,16,17)/p-8/b;;3-2+;;;;;
InChIKeyIHLJZGPLISOIPP-HQAAHRIGSA-F
XLogP5.64
TPSA704.92 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds61
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002945.01
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167549176?
The IUPAC name of CID 167549176 (CID 167549176) is not available.
What is the SMILES notation for CID 167549176?
The canonical SMILES for CID 167549176 is [B]Cc1cc(C[B])c(OC(=O)/C=C/C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.[B]Cc1cccc(OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1ccccc1OC(CS(=O)(=O)[O-])C(F)(F)F.
What is the InChIKey of CID 167549176?
The InChIKey is IHLJZGPLISOIPP-HQAAHRIGSA-F. The full InChI is InChI=1S/C17H18B3F3O7S.C16H17B3F2O7S.C16H15B3F2O7S.C15H14B3F3O7S.C12H12B3F3O4S.3C10H10BF3O4S/c18-6-10-4-11(7-19)16(12(5-10)8-20)30-15(25)3-1-2-14(24)29-13(17(21,22)23)9-31(26,27)28;2*1-9(16(20,21)29(24,25)26)27-13(22)2-3-14(23)28-15-11(7-18)4-10(6-17)5-12(15)8-19;16-4-8-1-9(5-17)14(10(2-8)6-18)28-13(23)3-12(22)27-11(15(19,20)21)7-29(24,25)26;13-3-7-1-8(4-14)11(9(2-7)5-15)22-10(12(16,17)18)6-23(19,20)21;11-5-7-1-3-8(4-2-7)18-9(10(12,13)14)6-19(15,16)17;11-5-7-2-1-3-8(4-7)18-9(10(12,13)14)6-19(15,16)17;11-5-7-3-1-2-4-8(7)18-9(10(12,13)14)6-19(15,16)17/h4-5,13H,1-3,6-9H2,(H,26,27,28);4-5,9H,2-3,6-8H2,1H3,(H,24,25,26);2-5,9H,6-8H2,1H3,(H,24,25,26);1-2,11H,3-7H2,(H,24,25,26);1-2,10H,3-6H2,(H,19,20,21);3*1-4,9H,5-6H2,(H,15,16,17)/p-8/b;;3-2+;;;;;.
What are the key properties of CID 167549176?
CID 167549176 has a molecular weight of 2945.01 g/mol, XLogP of 5.64, 61 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167549176 is sourced from PubChem (CID 167549176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).