2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum

C25H22N3OPtS- — CID 153280197

IUPAC2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum
SMILESCC(C)(C)c1cccc(-c2nccc(-c3[c-]c(Sc4ccccn4)ccc3)n2)c1O.[Pt]
InChIInChI=1S/C25H22N3OS.Pt/c1-25(2,3)20-11-7-10-19(23(20)29)24-27-15-13-21(28-24)17-8-6-9-18(16-17)30-22-12-4-5-14-26-22;/h4-15,29H,1-3H3;/q-1;
InChIKeyKWGBSPDKINQKRE-UHFFFAOYSA-N
MW607.62 g/mol
LogP6.16
Rot. Bonds4

About 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum

2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum (PubChem CID 153280197) has the molecular formula C25H22N3OPtS- and a molecular weight of 607.62 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum.

Molecular Properties

Compound Name2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum
PubChem CID153280197
Molecular FormulaC25H22N3OPtS-
Molecular Weight607.62 g/mol
Exact Mass607.11
IUPAC Name2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum
SMILESCC(C)(C)c1cccc(-c2nccc(-c3[c-]c(Sc4ccccn4)ccc3)n2)c1O.[Pt]
InChIInChI=1S/C25H22N3OS.Pt/c1-25(2,3)20-11-7-10-19(23(20)29)24-27-15-13-21(28-24)17-8-6-9-18(16-17)30-22-12-4-5-14-26-22;/h4-15,29H,1-3H3;/q-1;
InChIKeyKWGBSPDKINQKRE-UHFFFAOYSA-N
XLogP6.16
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.62
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-Bis((4-pyridin-2-yl)pyrimidin-2-ylthio)methyl-4-methylphenol
CID 90697749
4-Methyl-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol
CID 91325340
2-[[4-[5-(3-Methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
CID 90058291
2-[6-[2-(2-Hydroxyphenyl)pyrimidin-4-yl]-2-pyridinyl]phenol;platinum
CID 135961556
2-[4-(3,5-Ditert-butylphenyl)-6-(3-pyrimidin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;platinum
CID 136012923
2-[4-(3,5-Ditert-butylphenyl)-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol
CID 136012924
2-[6-[3-(2,6-Dipyridin-3-ylpyrimidin-4-yl)phenyl]-2-pyridinyl]phenol
CID 137299724
2-[4-(3-Phenyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]phenol;platinum
CID 153280189
2,4-ditert-butyl-6-[4-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum
CID 153280193
2,4-Di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum
CID 153280195
2-[4-(2,6-Dimethyl-4-pyridinyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)-1,3,5-triazin-2-yl]phenol;platinum
CID 153280205
2-[4-Phenyl-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)-1,3,5-triazin-2-yl]phenol;platinum
CID 153280207

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum?
The IUPAC name of 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum (CID 153280197) is 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum.
What is the SMILES notation for 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum?
The canonical SMILES for 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum is CC(C)(C)c1cccc(-c2nccc(-c3[c-]c(Sc4ccccn4)ccc3)n2)c1O.[Pt].
What is the InChIKey of 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum?
The InChIKey is KWGBSPDKINQKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N3OS.Pt/c1-25(2,3)20-11-7-10-19(23(20)29)24-27-15-13-21(28-24)17-8-6-9-18(16-17)30-22-12-4-5-14-26-22;/h4-15,29H,1-3H3;/q-1;.
What are the key properties of 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum?
2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum has a molecular weight of 607.62 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum is sourced from PubChem (CID 153280197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).