CID 162034118

C41H36B2Br2IN4O8S2 — CID 162034118

IUPAC—
SMILESC.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(O)cc3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1ccc(O)cc1.[B]
InChIInChI=1S/C20H15BrN2O3S.C14H10BrIN2O2S.C6H7BO3.CH4.B/c1-13-2-8-17(9-3-13)27(25,26)23-12-19(14-4-6-16(24)7-5-14)18-10-15(21)11-22-20(18)23;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;8-6-3-1-5(2-4-6)7(9)10;;/h2-12,24H,1H3;2-8H,1H3;1-4,8-10H;1H4;
InChIKeyZEGLLGOUPDTOBJ-UHFFFAOYSA-N
MW1085.23 g/mol
LogP7.99
Rot. Bonds6

About CID 162034118

CID 162034118 (PubChem CID 162034118) has the molecular formula C41H36B2Br2IN4O8S2 and a molecular weight of 1085.23 g/mol.

Molecular Properties

Compound NameCID 162034118
PubChem CID162034118
Molecular FormulaC41H36B2Br2IN4O8S2
Molecular Weight1085.23 g/mol
Exact Mass1082.96
IUPAC Name—
SMILESC.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(O)cc3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1ccc(O)cc1.[B]
InChIInChI=1S/C20H15BrN2O3S.C14H10BrIN2O2S.C6H7BO3.CH4.B/c1-13-2-8-17(9-3-13)27(25,26)23-12-19(14-4-6-16(24)7-5-14)18-10-15(21)11-22-20(18)23;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;8-6-3-1-5(2-4-6)7(9)10;;/h2-12,24H,1H3;2-8H,1H3;1-4,8-10H;1H4;
InChIKeyZEGLLGOUPDTOBJ-UHFFFAOYSA-N
XLogP7.99
TPSA184.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.23
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162034118?
The IUPAC name of CID 162034118 (CID 162034118) is not available.
What is the SMILES notation for CID 162034118?
The canonical SMILES for CID 162034118 is C.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(O)cc3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1ccc(O)cc1.[B].
What is the InChIKey of CID 162034118?
The InChIKey is ZEGLLGOUPDTOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O3S.C14H10BrIN2O2S.C6H7BO3.CH4.B/c1-13-2-8-17(9-3-13)27(25,26)23-12-19(14-4-6-16(24)7-5-14)18-10-15(21)11-22-20(18)23;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;8-6-3-1-5(2-4-6)7(9)10;;/h2-12,24H,1H3;2-8H,1H3;1-4,8-10H;1H4;.
What are the key properties of CID 162034118?
CID 162034118 has a molecular weight of 1085.23 g/mol, XLogP of 7.99, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162034118 is sourced from PubChem (CID 162034118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).