CID 162104893

C57H56BrF4I3NaO16S4V — CID 162104893

IUPAC—
SMILESC.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.I[V](I)I.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=S(=O)([O-])F.O=S(=O)([O-])F.[Br-].[Na+]
InChIInChI=1S/2C19H17S.2C9H9FO5.CH4.BrH.2FHO3S.3HI.Na.V/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*10-2-5(11)14-7-4-1-3-6(13-4)8(7)15-9(3)12;;;2*1-5(2,3)4;;;;;/h2*2-15H,1H3;2*3-4,6-8H,1-2H2;1H4;1H;2*(H,2,3,4);3*1H;;/q2*+1;;;;;;;;;;+1;+3/p-6
InChIKeyQKQBIQGIUJEULU-UHFFFAOYSA-H
MW1735.87 g/mol
LogP5.47
Rot. Bonds10

About CID 162104893

CID 162104893 (PubChem CID 162104893) has the molecular formula C57H56BrF4I3NaO16S4V and a molecular weight of 1735.87 g/mol.

Molecular Properties

Compound NameCID 162104893
PubChem CID162104893
Molecular FormulaC57H56BrF4I3NaO16S4V
Molecular Weight1735.87 g/mol
Exact Mass1733.80
IUPAC Name—
SMILESC.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.I[V](I)I.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=S(=O)([O-])F.O=S(=O)([O-])F.[Br-].[Na+]
InChIInChI=1S/2C19H17S.2C9H9FO5.CH4.BrH.2FHO3S.3HI.Na.V/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*10-2-5(11)14-7-4-1-3-6(13-4)8(7)15-9(3)12;;;2*1-5(2,3)4;;;;;/h2*2-15H,1H3;2*3-4,6-8H,1-2H2;1H4;1H;2*(H,2,3,4);3*1H;;/q2*+1;;;;;;;;;;+1;+3/p-6
InChIKeyQKQBIQGIUJEULU-UHFFFAOYSA-H
XLogP5.47
TPSA238.06 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001735.87
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 162104893?
The IUPAC name of CID 162104893 (CID 162104893) is not available.
What is the SMILES notation for CID 162104893?
The canonical SMILES for CID 162104893 is C.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.I[V](I)I.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=S(=O)([O-])F.O=S(=O)([O-])F.[Br-].[Na+].
What is the InChIKey of CID 162104893?
The InChIKey is QKQBIQGIUJEULU-UHFFFAOYSA-H. The full InChI is InChI=1S/2C19H17S.2C9H9FO5.CH4.BrH.2FHO3S.3HI.Na.V/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*10-2-5(11)14-7-4-1-3-6(13-4)8(7)15-9(3)12;;;2*1-5(2,3)4;;;;;/h2*2-15H,1H3;2*3-4,6-8H,1-2H2;1H4;1H;2*(H,2,3,4);3*1H;;/q2*+1;;;;;;;;;;+1;+3/p-6.
What are the key properties of CID 162104893?
CID 162104893 has a molecular weight of 1735.87 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162104893 is sourced from PubChem (CID 162104893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).