4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid)

C42H47N3O9S3 — CID 71310492

IUPAC4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid)
SMILESCC(CC(CCc1ccncc1)c1ccncc1)c1ccncc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H23N3.3C7H8O3S/c1-17(19-6-12-23-13-7-19)16-21(20-8-14-24-15-9-20)3-2-18-4-10-22-11-5-18;3*1-6-2-4-7(5-3-6)11(8,9)10/h4-15,17,21H,2-3,16H2,1H3;3*2-5H,1H3,(H,8,9,10)
InChIKeyLSMFHWGJGDMHKB-UHFFFAOYSA-N
MW834.05 g/mol
LogP8.51
Rot. Bonds10

About 4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid)

4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid) (PubChem CID 71310492) has the molecular formula C42H47N3O9S3 and a molecular weight of 834.05 g/mol. Its IUPAC name is 4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Name4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid)
PubChem CID71310492
Molecular FormulaC42H47N3O9S3
Molecular Weight834.05 g/mol
Exact Mass833.25
IUPAC Name4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid)
SMILESCC(CC(CCc1ccncc1)c1ccncc1)c1ccncc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H23N3.3C7H8O3S/c1-17(19-6-12-23-13-7-19)16-21(20-8-14-24-15-9-20)3-2-18-4-10-22-11-5-18;3*1-6-2-4-7(5-3-6)11(8,9)10/h4-15,17,21H,2-3,16H2,1H3;3*2-5H,1H3,(H,8,9,10)
InChIKeyLSMFHWGJGDMHKB-UHFFFAOYSA-N
XLogP8.51
TPSA201.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.05
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid)?
The IUPAC name of 4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid) (CID 71310492) is 4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid).
What is the SMILES notation for 4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid)?
The canonical SMILES for 4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid) is CC(CC(CCc1ccncc1)c1ccncc1)c1ccncc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid)?
The InChIKey is LSMFHWGJGDMHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3.3C7H8O3S/c1-17(19-6-12-23-13-7-19)16-21(20-8-14-24-15-9-20)3-2-18-4-10-22-11-5-18;3*1-6-2-4-7(5-3-6)11(8,9)10/h4-15,17,21H,2-3,16H2,1H3;3*2-5H,1H3,(H,8,9,10).
What are the key properties of 4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid)?
4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid) has a molecular weight of 834.05 g/mol, XLogP of 8.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dipyridin-4-ylhexan-2-yl)pyridine;tris(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 71310492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).