2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum

C35H34N3OPtS- — CID 153280352

IUPAC2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2cc(-c3[c-]c(Sc4ccccn4)ccc3)nc(-c3ccccc3O)n2)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C35H34N3OS.Pt/c1-34(2,3)25-18-24(19-26(21-25)35(4,5)6)30-22-29(37-33(38-30)28-14-7-8-15-31(28)39)23-12-11-13-27(20-23)40-32-16-9-10-17-36-32;/h7-19,21-22,39H,1-6H3;/q-1;
InChIKeyKLABBMUBNOEAJX-UHFFFAOYSA-N
MW739.82 g/mol
LogP9.12
Rot. Bonds5

About 2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum

2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum (PubChem CID 153280352) has the molecular formula C35H34N3OPtS- and a molecular weight of 739.82 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum.

Molecular Properties

Compound Name2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum
PubChem CID153280352
Molecular FormulaC35H34N3OPtS-
Molecular Weight739.82 g/mol
Exact Mass739.21
IUPAC Name2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2cc(-c3[c-]c(Sc4ccccn4)ccc3)nc(-c3ccccc3O)n2)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C35H34N3OS.Pt/c1-34(2,3)25-18-24(19-26(21-25)35(4,5)6)30-22-29(37-33(38-30)28-14-7-8-15-31(28)39)23-12-11-13-27(20-23)40-32-16-9-10-17-36-32;/h7-19,21-22,39H,1-6H3;/q-1;
InChIKeyKLABBMUBNOEAJX-UHFFFAOYSA-N
XLogP9.12
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.82
LogP ≤ 59.12
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
4-Methyl-2-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
CID 117970068
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-[4-[3-Tert-butyl-5-(4-methoxy-2-methylpentan-2-yl)phenyl]-6-(3-pyrimidin-2-ylphenyl)-2-pyridinyl]phenol
CID 137149559
2-[5-[3-(4,6-Diphenylpyrimidin-2-yl)phenyl]-2-pyridinyl]phenol
CID 137299719
2-[6-[3-(2,6-Dipyridin-3-ylpyrimidin-4-yl)phenyl]-2-pyridinyl]phenol
CID 137299724
2,4-Ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum
CID 147780163
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum?
The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum (CID 153280352) is 2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum.
What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum?
The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum is CC(C)(C)c1cc(-c2cc(-c3[c-]c(Sc4ccccn4)ccc3)nc(-c3ccccc3O)n2)cc(C(C)(C)C)c1.[Pt].
What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum?
The InChIKey is KLABBMUBNOEAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N3OS.Pt/c1-34(2,3)25-18-24(19-26(21-25)35(4,5)6)30-22-29(37-33(38-30)28-14-7-8-15-31(28)39)23-12-11-13-27(20-23)40-32-16-9-10-17-36-32;/h7-19,21-22,39H,1-6H3;/q-1;.
What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum?
2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum has a molecular weight of 739.82 g/mol, XLogP of 9.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-ditert-butylphenyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum is sourced from PubChem (CID 153280352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).