2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum

C32H23N4OPtS- — CID 153280215

IUPAC2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum
SMILESCc1cc(C)c(O)c(-c2nc(-c3[c-]c(Sc4nccc5ccccc45)ccc3)nc(-c3ccccc3)n2)c1.[Pt]
InChIInChI=1S/C32H23N4OS.Pt/c1-20-17-21(2)28(37)27(18-20)31-35-29(23-10-4-3-5-11-23)34-30(36-31)24-12-8-13-25(19-24)38-32-26-14-7-6-9-22(26)15-16-33-32;/h3-18,37H,1-2H3;/q-1;
InChIKeyNZZAFYXSJVIWTD-UHFFFAOYSA-N
MW706.71 g/mol
LogP7.69
Rot. Bonds5

About 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum

2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum (PubChem CID 153280215) has the molecular formula C32H23N4OPtS- and a molecular weight of 706.71 g/mol. Its IUPAC name is 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum.

Molecular Properties

Compound Name2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum
PubChem CID153280215
Molecular FormulaC32H23N4OPtS-
Molecular Weight706.71 g/mol
Exact Mass706.12
IUPAC Name2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum
SMILESCc1cc(C)c(O)c(-c2nc(-c3[c-]c(Sc4nccc5ccccc45)ccc3)nc(-c3ccccc3)n2)c1.[Pt]
InChIInChI=1S/C32H23N4OS.Pt/c1-20-17-21(2)28(37)27(18-20)31-35-29(23-10-4-3-5-11-23)34-30(36-31)24-12-8-13-25(19-24)38-32-26-14-7-6-9-22(26)15-16-33-32;/h3-18,37H,1-2H3;/q-1;
InChIKeyNZZAFYXSJVIWTD-UHFFFAOYSA-N
XLogP7.69
TPSA71.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.71
LogP ≤ 57.69
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum?
The IUPAC name of 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum (CID 153280215) is 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum.
What is the SMILES notation for 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum?
The canonical SMILES for 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum is Cc1cc(C)c(O)c(-c2nc(-c3[c-]c(Sc4nccc5ccccc45)ccc3)nc(-c3ccccc3)n2)c1.[Pt].
What is the InChIKey of 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum?
The InChIKey is NZZAFYXSJVIWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N4OS.Pt/c1-20-17-21(2)28(37)27(18-20)31-35-29(23-10-4-3-5-11-23)34-30(36-31)24-12-8-13-25(19-24)38-32-26-14-7-6-9-22(26)15-16-33-32;/h3-18,37H,1-2H3;/q-1;.
What are the key properties of 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum?
2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum has a molecular weight of 706.71 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum is sourced from PubChem (CID 153280215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).