2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum

C38H35N4OPtS- — CID 153280435

IUPAC2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2nc(-c3[c-]c(Sc4cc5cnccc5cn4)ccc3)cc(-c3ccccc3)n2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C38H35N4OS.Pt/c1-37(2,3)28-19-30(35(43)31(20-28)38(4,5)6)36-41-32(24-11-8-7-9-12-24)21-33(42-36)25-13-10-14-29(17-25)44-34-18-27-22-39-16-15-26(27)23-40-34;/h7-16,18-23,43H,1-6H3;/q-1;
InChIKeyCPASFCFRLWTQSB-UHFFFAOYSA-N
MW790.87 g/mol
LogP9.67
Rot. Bonds5

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

2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum (PubChem CID 153280435) has the molecular formula C38H35N4OPtS- and a molecular weight of 790.87 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum
PubChem CID153280435
Molecular FormulaC38H35N4OPtS-
Molecular Weight790.87 g/mol
Exact Mass790.22
IUPAC Name2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2nc(-c3[c-]c(Sc4cc5cnccc5cn4)ccc3)cc(-c3ccccc3)n2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C38H35N4OS.Pt/c1-37(2,3)28-19-30(35(43)31(20-28)38(4,5)6)36-41-32(24-11-8-7-9-12-24)21-33(42-36)25-13-10-14-29(17-25)44-34-18-27-22-39-16-15-26(27)23-40-34;/h7-16,18-23,43H,1-6H3;/q-1;
InChIKeyCPASFCFRLWTQSB-UHFFFAOYSA-N
XLogP9.67
TPSA71.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.87
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(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
4-Tert-butyl-2-[6-(3-tert-butyl-5-pyrido[2,3-b]indol-9-ylbenzene-6-id-1-yl)-2-pyridinyl]-6-phenylphenol;platinum
CID 145751796
2,4-Ditert-butyl-6-[4-(2-methylpropyl)-6-(3-pyrido[2,3-b]indol-9-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;platinum
CID 145751808
2-Tert-butyl-6-[4-(2-methylpropyl)-6-[3-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
CID 145751832
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

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum?
The IUPAC name of 2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum (CID 153280435) is 2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum is CC(C)(C)c1cc(-c2nc(-c3[c-]c(Sc4cc5cnccc5cn4)ccc3)cc(-c3ccccc3)n2)c(O)c(C(C)(C)C)c1.[Pt].
What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum?
The InChIKey is CPASFCFRLWTQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N4OS.Pt/c1-37(2,3)28-19-30(35(43)31(20-28)38(4,5)6)36-41-32(24-11-8-7-9-12-24)21-33(42-36)25-13-10-14-29(17-25)44-34-18-27-22-39-16-15-26(27)23-40-34;/h7-16,18-23,43H,1-6H3;/q-1;.
What are the key properties of 2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum?
2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum has a molecular weight of 790.87 g/mol, XLogP of 9.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-[3-(2,6-naphthyridin-3-ylsulfanyl)benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum is sourced from PubChem (CID 153280435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).