CID 161225125

C107H96BrF4IN5Ni5O3SSe-11 — CID 161225125

IUPAC—
SMILESC[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.F[Ni].O=S(=O)(O)C(F)(F)F.[Ni+2].[Ni+2].[Ni]Br.[Ni]I.[Se]c1ccccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1
InChIInChI=1S/5C17H11N.C6H5Se.5C3H7.CHF3O3S.BrH.FH.HI.5Ni/c5*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;7-6-4-2-1-3-5-6;5*1-3-2;2-1(3,4)8(5,6)7;;;;;;;;/h5*1-7,9-12H;1-5H;5*3H,1-2H3;(H,5,6,7);3*1H;;;;;/q5*-2;;5*-1;;;;;3*+1;2*+2/p-3
InChIKeyBALNIFVQHMRXAF-UHFFFAOYSA-K
MW2187.27 g/mol
LogP29.25
Rot. Bonds10

About CID 161225125

CID 161225125 (PubChem CID 161225125) has the molecular formula C107H96BrF4IN5Ni5O3SSe-11 and a molecular weight of 2187.27 g/mol.

Molecular Properties

Compound NameCID 161225125
PubChem CID161225125
Molecular FormulaC107H96BrF4IN5Ni5O3SSe-11
Molecular Weight2187.27 g/mol
Exact Mass2182.14
IUPAC Name—
SMILESC[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.F[Ni].O=S(=O)(O)C(F)(F)F.[Ni+2].[Ni+2].[Ni]Br.[Ni]I.[Se]c1ccccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1
InChIInChI=1S/5C17H11N.C6H5Se.5C3H7.CHF3O3S.BrH.FH.HI.5Ni/c5*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;7-6-4-2-1-3-5-6;5*1-3-2;2-1(3,4)8(5,6)7;;;;;;;;/h5*1-7,9-12H;1-5H;5*3H,1-2H3;(H,5,6,7);3*1H;;;;;/q5*-2;;5*-1;;;;;3*+1;2*+2/p-3
InChIKeyBALNIFVQHMRXAF-UHFFFAOYSA-K
XLogP29.25
TPSA118.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002187.27
LogP ≤ 529.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161225125?
The IUPAC name of CID 161225125 (CID 161225125) is not available.
What is the SMILES notation for CID 161225125?
The canonical SMILES for CID 161225125 is C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.F[Ni].O=S(=O)(O)C(F)(F)F.[Ni+2].[Ni+2].[Ni]Br.[Ni]I.[Se]c1ccccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.
What is the InChIKey of CID 161225125?
The InChIKey is BALNIFVQHMRXAF-UHFFFAOYSA-K. The full InChI is InChI=1S/5C17H11N.C6H5Se.5C3H7.CHF3O3S.BrH.FH.HI.5Ni/c5*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;7-6-4-2-1-3-5-6;5*1-3-2;2-1(3,4)8(5,6)7;;;;;;;;/h5*1-7,9-12H;1-5H;5*3H,1-2H3;(H,5,6,7);3*1H;;;;;/q5*-2;;5*-1;;;;;3*+1;2*+2/p-3.
What are the key properties of CID 161225125?
CID 161225125 has a molecular weight of 2187.27 g/mol, XLogP of 29.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161225125 is sourced from PubChem (CID 161225125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).