2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum

C31H20N3OPtS- — CID 153280217

IUPAC2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum
SMILESOc1ccccc1-c1nc(-c2[c-]c(Sc3cc4ccccc4cn3)ccc2)cc(-c2ccccc2)n1.[Pt]
InChIInChI=1S/C31H20N3OS.Pt/c35-29-16-7-6-15-26(29)31-33-27(21-9-2-1-3-10-21)19-28(34-31)23-13-8-14-25(17-23)36-30-18-22-11-4-5-12-24(22)20-32-30;/h1-16,18-20,35H;/q-1;
InChIKeyBKDZJEALIIEJJK-UHFFFAOYSA-N
MW677.67 g/mol
LogP7.68
Rot. Bonds5

About 2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum

2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum (PubChem CID 153280217) has the molecular formula C31H20N3OPtS- and a molecular weight of 677.67 g/mol. Its IUPAC name is 2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum.

Molecular Properties

Compound Name2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum
PubChem CID153280217
Molecular FormulaC31H20N3OPtS-
Molecular Weight677.67 g/mol
Exact Mass677.10
IUPAC Name2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum
SMILESOc1ccccc1-c1nc(-c2[c-]c(Sc3cc4ccccc4cn3)ccc2)cc(-c2ccccc2)n1.[Pt]
InChIInChI=1S/C31H20N3OS.Pt/c35-29-16-7-6-15-26(29)31-33-27(21-9-2-1-3-10-21)19-28(34-31)23-13-8-14-25(17-23)36-30-18-22-11-4-5-12-24(22)20-32-30;/h1-16,18-20,35H;/q-1;
InChIKeyBKDZJEALIIEJJK-UHFFFAOYSA-N
XLogP7.68
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.67
LogP ≤ 57.68
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-({3-[5-(2-Methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenol
CID 45166660
2-({3-[5-Phenyl-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenol
CID 45250043
2-({4-[5-Phenyl-2-(3-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenol
CID 42397691
4-[4-[3-(2-Ethylsulfanylpyrimido[4,5-d]pyrimidin-5-yl)-4-methylphenyl]sulfanylphenyl]phenol
CID 91024663
4-[4-[4-Methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol
CID 91499955
2-[[4-(5-Phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methyl]phenol
CID 132155502
2-[6-[2-(2-Hydroxyphenyl)pyrimidin-4-yl]-2-pyridinyl]phenol;platinum
CID 135961556
2-[6-[3-(2,6-Dipyridin-3-ylpyrimidin-4-yl)phenyl]-2-pyridinyl]phenol
CID 137299724
platinum;2-[6-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol
CID 140708798
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum?
The IUPAC name of 2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum (CID 153280217) is 2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum.
What is the SMILES notation for 2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum?
The canonical SMILES for 2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum is Oc1ccccc1-c1nc(-c2[c-]c(Sc3cc4ccccc4cn3)ccc2)cc(-c2ccccc2)n1.[Pt].
What is the InChIKey of 2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum?
The InChIKey is BKDZJEALIIEJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N3OS.Pt/c35-29-16-7-6-15-26(29)31-33-27(21-9-2-1-3-10-21)19-28(34-31)23-13-8-14-25(17-23)36-30-18-22-11-4-5-12-24(22)20-32-30;/h1-16,18-20,35H;/q-1;.
What are the key properties of 2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum?
2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum has a molecular weight of 677.67 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum is sourced from PubChem (CID 153280217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).