2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum

C39H36N3OPtS- — CID 153280281

IUPAC2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3[c-]c(Sc4cc5ccccc5cn4)ccc3)n2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C39H36N3OS.Pt/c1-38(2,3)29-21-31(36(43)32(22-29)39(4,5)6)34-23-33(25-13-8-7-9-14-25)41-37(42-34)27-17-12-18-30(19-27)44-35-20-26-15-10-11-16-28(26)24-40-35;/h7-18,20-24,43H,1-6H3;/q-1;
InChIKeyAQCRJZFYDJAGEF-UHFFFAOYSA-N
MW789.88 g/mol
LogP10.28
Rot. Bonds5

About 2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum

2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum (PubChem CID 153280281) has the molecular formula C39H36N3OPtS- and a molecular weight of 789.88 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum
PubChem CID153280281
Molecular FormulaC39H36N3OPtS-
Molecular Weight789.88 g/mol
Exact Mass789.22
IUPAC Name2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3[c-]c(Sc4cc5ccccc5cn4)ccc3)n2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C39H36N3OS.Pt/c1-38(2,3)29-21-31(36(43)32(22-29)39(4,5)6)34-23-33(25-13-8-7-9-14-25)41-37(42-34)27-17-12-18-30(19-27)44-35-20-26-15-10-11-16-28(26)24-40-35;/h7-18,20-24,43H,1-6H3;/q-1;
InChIKeyAQCRJZFYDJAGEF-UHFFFAOYSA-N
XLogP10.28
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.88
LogP ≤ 510.28
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-[4-(3,5-Ditert-butylphenyl)-6-(3-pyrimidin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;platinum
CID 136012923
4-Tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-ylphenol
CID 136640692
2,4-Ditert-butyl-6-[3-(3-pyrido[2,3-b]indol-9-ylbenzene-2-id-1-yl)isoquinolin-1-yl]phenol;platinum
CID 145751784
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-Tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum
CID 153280197
2,4-Ditert-butyl-6-[6-phenyl-2-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum
CID 153280203
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
2,4-Ditert-butyl-6-[2-[3-[isoquinolin-3-yl(naphthalen-1-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-4-yl]phenol;platinum
CID 153280211
2-[4-(3-Isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum
CID 153280215

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum?
The IUPAC name of 2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum (CID 153280281) is 2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum?
The canonical SMILES for 2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum is CC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3[c-]c(Sc4cc5ccccc5cn4)ccc3)n2)c(O)c(C(C)(C)C)c1.[Pt].
What is the InChIKey of 2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum?
The InChIKey is AQCRJZFYDJAGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N3OS.Pt/c1-38(2,3)29-21-31(36(43)32(22-29)39(4,5)6)34-23-33(25-13-8-7-9-14-25)41-37(42-34)27-17-12-18-30(19-27)44-35-20-26-15-10-11-16-28(26)24-40-35;/h7-18,20-24,43H,1-6H3;/q-1;.
What are the key properties of 2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum?
2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum has a molecular weight of 789.88 g/mol, XLogP of 10.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-4-yl]phenol;platinum is sourced from PubChem (CID 153280281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).