2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum

C39H36N5OPtS- — CID 153280429

IUPAC2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2nc(-c3[c-]c(Sc4cc(-c5ccncc5)ccn4)ccc3)nc(-c3ccccc3)n2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C39H36N5OS.Pt/c1-38(2,3)29-23-31(34(45)32(24-29)39(4,5)6)37-43-35(26-11-8-7-9-12-26)42-36(44-37)28-13-10-14-30(21-28)46-33-22-27(17-20-41-33)25-15-18-40-19-16-25;/h7-20,22-24,45H,1-6H3;/q-1;
InChIKeyYIYQPIWWCYWERF-UHFFFAOYSA-N
MW817.90 g/mol
LogP9.58
Rot. Bonds6

About 2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum

2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum (PubChem CID 153280429) has the molecular formula C39H36N5OPtS- and a molecular weight of 817.90 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum
PubChem CID153280429
Molecular FormulaC39H36N5OPtS-
Molecular Weight817.90 g/mol
Exact Mass817.23
IUPAC Name2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2nc(-c3[c-]c(Sc4cc(-c5ccncc5)ccn4)ccc3)nc(-c3ccccc3)n2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C39H36N5OS.Pt/c1-38(2,3)29-23-31(34(45)32(24-29)39(4,5)6)37-43-35(26-11-8-7-9-12-26)42-36(44-37)28-13-10-14-30(21-28)46-33-22-27(17-20-41-33)25-15-18-40-19-16-25;/h7-20,22-24,45H,1-6H3;/q-1;
InChIKeyYIYQPIWWCYWERF-UHFFFAOYSA-N
XLogP9.58
TPSA84.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.90
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum with MolForge

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Launch Full Analysis

Related Compounds

2,4-Ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)-1,3,5-triazin-2-yl]phenol;platinum
CID 147178916
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-(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-(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
2-[4-(3-Tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]phenol;platinum
CID 153280229

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum?
The IUPAC name of 2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum (CID 153280429) is 2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum?
The canonical SMILES for 2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum is CC(C)(C)c1cc(-c2nc(-c3[c-]c(Sc4cc(-c5ccncc5)ccn4)ccc3)nc(-c3ccccc3)n2)c(O)c(C(C)(C)C)c1.[Pt].
What is the InChIKey of 2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum?
The InChIKey is YIYQPIWWCYWERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N5OS.Pt/c1-38(2,3)29-23-31(34(45)32(24-29)39(4,5)6)37-43-35(26-11-8-7-9-12-26)42-36(44-37)28-13-10-14-30(21-28)46-33-22-27(17-20-41-33)25-15-18-40-19-16-25;/h7-20,22-24,45H,1-6H3;/q-1;.
What are the key properties of 2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum?
2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum has a molecular weight of 817.90 g/mol, XLogP of 9.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-phenyl-6-[3-[(4-pyridin-4-yl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1,3,5-triazin-2-yl]phenol;platinum is sourced from PubChem (CID 153280429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).