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

C33H30N3OPtS- — CID 153280311

IUPAC2-[2-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]phenol;platinum
SMILESCc1cccc(C)c1-c1cc(-c2ccccc2O)nc(-c2[c-]c(Sc3ccccn3)cc(C(C)(C)C)c2)n1.[Pt]
InChIInChI=1S/C33H30N3OS.Pt/c1-21-11-10-12-22(2)31(21)28-20-27(26-13-6-7-14-29(26)37)35-32(36-28)23-17-24(33(3,4)5)19-25(18-23)38-30-15-8-9-16-34-30;/h6-17,19-20,37H,1-5H3;/q-1;
InChIKeyJLXVGIIRCRGHQL-UHFFFAOYSA-N
MW711.77 g/mol
LogP8.44
Rot. Bonds5

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

2-[2-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]phenol;platinum (PubChem CID 153280311) has the molecular formula C33H30N3OPtS- and a molecular weight of 711.77 g/mol. Its IUPAC name is 2-[2-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]phenol;platinum.

Molecular Properties

Compound Name2-[2-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]phenol;platinum
PubChem CID153280311
Molecular FormulaC33H30N3OPtS-
Molecular Weight711.77 g/mol
Exact Mass711.18
IUPAC Name2-[2-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]phenol;platinum
SMILESCc1cccc(C)c1-c1cc(-c2ccccc2O)nc(-c2[c-]c(Sc3ccccn3)cc(C(C)(C)C)c2)n1.[Pt]
InChIInChI=1S/C33H30N3OS.Pt/c1-21-11-10-12-22(2)31(21)28-20-27(26-13-6-7-14-29(26)37)35-32(36-28)23-17-24(33(3,4)5)19-25(18-23)38-30-15-8-9-16-34-30;/h6-17,19-20,37H,1-5H3;/q-1;
InChIKeyJLXVGIIRCRGHQL-UHFFFAOYSA-N
XLogP8.44
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.77
LogP ≤ 58.44
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
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-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
2-[4-(3-Isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum
CID 153280217
2-[4-(2,6-Dimethyl-4-pyridinyl)-6-(3-phenyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-1,3,5-triazin-2-yl]phenol;platinum
CID 153280219
2,4-ditert-butyl-6-[4-phenyl-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]pyrimidin-2-yl]phenol;platinum
CID 153280225

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]phenol;platinum?
The IUPAC name of 2-[2-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]phenol;platinum (CID 153280311) is 2-[2-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]phenol;platinum.
What is the SMILES notation for 2-[2-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]phenol;platinum?
The canonical SMILES for 2-[2-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]phenol;platinum is Cc1cccc(C)c1-c1cc(-c2ccccc2O)nc(-c2[c-]c(Sc3ccccn3)cc(C(C)(C)C)c2)n1.[Pt].
What is the InChIKey of 2-[2-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]phenol;platinum?
The InChIKey is JLXVGIIRCRGHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N3OS.Pt/c1-21-11-10-12-22(2)31(21)28-20-27(26-13-6-7-14-29(26)37)35-32(36-28)23-17-24(33(3,4)5)19-25(18-23)38-30-15-8-9-16-34-30;/h6-17,19-20,37H,1-5H3;/q-1;.
What are the key properties of 2-[2-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]phenol;platinum?
2-[2-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]phenol;platinum has a molecular weight of 711.77 g/mol, XLogP of 8.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]phenol;platinum is sourced from PubChem (CID 153280311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).