3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine

C28H26N6OPt — CID 168793704

IUPAC3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine
SMILESCOc1ccc(-c2[c-]cc(C(C)(C)C)cc2)nn1.[Pt+2].c1ccc(-c2cc(-c3ccncc3)n[n-]2)nc1
InChIInChI=1S/C15H17N2O.C13H9N4.Pt/c1-15(2,3)12-7-5-11(6-8-12)13-9-10-14(18-4)17-16-13;1-2-6-15-11(3-1)13-9-12(16-17-13)10-4-7-14-8-5-10;/h5,7-10H,1-4H3;1-9H;/q2*-1;+2
InChIKeyWEDUVDKDBDKRDC-UHFFFAOYSA-N
MW657.64 g/mol
LogP5.41
Rot. Bonds4

About 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine

3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine (PubChem CID 168793704) has the molecular formula C28H26N6OPt and a molecular weight of 657.64 g/mol. Its IUPAC name is 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine.

Molecular Properties

Compound Name3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine
PubChem CID168793704
Molecular FormulaC28H26N6OPt
Molecular Weight657.64 g/mol
Exact Mass657.18
IUPAC Name3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine
SMILESCOc1ccc(-c2[c-]cc(C(C)(C)C)cc2)nn1.[Pt+2].c1ccc(-c2cc(-c3ccncc3)n[n-]2)nc1
InChIInChI=1S/C15H17N2O.C13H9N4.Pt/c1-15(2,3)12-7-5-11(6-8-12)13-9-10-14(18-4)17-16-13;1-2-6-15-11(3-1)13-9-12(16-17-13)10-4-7-14-8-5-10;/h5,7-10H,1-4H3;1-9H;/q2*-1;+2
InChIKeyWEDUVDKDBDKRDC-UHFFFAOYSA-N
XLogP5.41
TPSA87.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.64
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-7-methoxy-3-pyridin-4-ylpyrazolo[1,5-a]pyridine
CID 9923028
3-(4-methoxyphenyl)-2-(pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 21992651
Dihydropyrrolopyrazole, 10
CID 9924137
6-(4-Methoxy-3-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridine
CID 162656874
US10023570, Example 740
CID 124199944
US10034861, Example 62
CID 132273362
US10034861, Example 96
CID 132273394
US10766893, Example 2b
CID 138692726
US11535611, Example 14
CID 142608409
US11535611, Example 18
CID 142608448
US11535611, Example 61
CID 142608463
US11535611, Example 1
CID 142608477

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine?
The IUPAC name of 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine (CID 168793704) is 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine.
What is the SMILES notation for 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine?
The canonical SMILES for 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine is COc1ccc(-c2[c-]cc(C(C)(C)C)cc2)nn1.[Pt+2].c1ccc(-c2cc(-c3ccncc3)n[n-]2)nc1.
What is the InChIKey of 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine?
The InChIKey is WEDUVDKDBDKRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O.C13H9N4.Pt/c1-15(2,3)12-7-5-11(6-8-12)13-9-10-14(18-4)17-16-13;1-2-6-15-11(3-1)13-9-12(16-17-13)10-4-7-14-8-5-10;/h5,7-10H,1-4H3;1-9H;/q2*-1;+2.
What are the key properties of 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine?
3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine has a molecular weight of 657.64 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-(3-pyridin-4-ylpyrazol-1-id-5-yl)pyridine is sourced from PubChem (CID 168793704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).