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

C30H19N4OPtS- — CID 153280251

IUPAC2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenol;platinum
SMILESOc1ccccc1-c1nc(-c2[c-]c(Sc3nccc4ccccc34)ccc2)nc(-c2ccccc2)n1.[Pt]
InChIInChI=1S/C30H19N4OS.Pt/c35-26-16-7-6-15-25(26)29-33-27(21-10-2-1-3-11-21)32-28(34-29)22-12-8-13-23(19-22)36-30-24-14-5-4-9-20(24)17-18-31-30;/h1-18,35H;/q-1;
InChIKeyJNVSDMMKKOZQDX-UHFFFAOYSA-N
MW678.65 g/mol
LogP7.08
Rot. Bonds5

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

2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenol;platinum (PubChem CID 153280251) has the molecular formula C30H19N4OPtS- and a molecular weight of 678.65 g/mol. Its IUPAC name is 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenol;platinum.

Molecular Properties

Compound Name2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenol;platinum
PubChem CID153280251
Molecular FormulaC30H19N4OPtS-
Molecular Weight678.65 g/mol
Exact Mass678.09
IUPAC Name2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenol;platinum
SMILESOc1ccccc1-c1nc(-c2[c-]c(Sc3nccc4ccccc34)ccc2)nc(-c2ccccc2)n1.[Pt]
InChIInChI=1S/C30H19N4OS.Pt/c35-26-16-7-6-15-25(26)29-33-27(21-10-2-1-3-11-21)32-28(34-29)22-12-8-13-23(19-22)36-30-24-14-5-4-9-20(24)17-18-31-30;/h1-18,35H;/q-1;
InChIKeyJNVSDMMKKOZQDX-UHFFFAOYSA-N
XLogP7.08
TPSA71.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.65
LogP ≤ 57.08
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]phenol;platinum?
The IUPAC name of 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenol;platinum (CID 153280251) is 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenol;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]phenol;platinum?
The canonical SMILES for 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenol;platinum is Oc1ccccc1-c1nc(-c2[c-]c(Sc3nccc4ccccc34)ccc2)nc(-c2ccccc2)n1.[Pt].
What is the InChIKey of 2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenol;platinum?
The InChIKey is JNVSDMMKKOZQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N4OS.Pt/c35-26-16-7-6-15-25(26)29-33-27(21-10-2-1-3-11-21)32-28(34-29)22-12-8-13-23(19-22)36-30-24-14-5-4-9-20(24)17-18-31-30;/h1-18,35H;/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]phenol;platinum?
2-[4-(3-isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenol;platinum has a molecular weight of 678.65 g/mol, XLogP of 7.08, 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]phenol;platinum is sourced from PubChem (CID 153280251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).