2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum

C27H26N3OPtS- — CID 153280195

IUPAC2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum
SMILESCC(C)c1cc(-c2ccnc(-c3[c-]c(Sc4ccccn4)ccc3)n2)c(O)c(C(C)C)c1.[Pt]
InChIInChI=1S/C27H26N3OS.Pt/c1-17(2)20-15-22(18(3)4)26(31)23(16-20)24-11-13-29-27(30-24)19-8-7-9-21(14-19)32-25-10-5-6-12-28-25;/h5-13,15-18,31H,1-4H3;/q-1;
InChIKeyBTZQGSBVKIWSNV-UHFFFAOYSA-N
MW635.67 g/mol
LogP7.11
Rot. Bonds6

About 2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum

2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum (PubChem CID 153280195) has the molecular formula C27H26N3OPtS- and a molecular weight of 635.67 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum.

Molecular Properties

Compound Name2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum
PubChem CID153280195
Molecular FormulaC27H26N3OPtS-
Molecular Weight635.67 g/mol
Exact Mass635.14
IUPAC Name2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum
SMILESCC(C)c1cc(-c2ccnc(-c3[c-]c(Sc4ccccn4)ccc3)n2)c(O)c(C(C)C)c1.[Pt]
InChIInChI=1S/C27H26N3OS.Pt/c1-17(2)20-15-22(18(3)4)26(31)23(16-20)24-11-13-29-27(30-24)19-8-7-9-21(14-19)32-25-10-5-6-12-28-25;/h5-13,15-18,31H,1-4H3;/q-1;
InChIKeyBTZQGSBVKIWSNV-UHFFFAOYSA-N
XLogP7.11
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.67
LogP ≤ 57.11
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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Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum?
The IUPAC name of 2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum (CID 153280195) is 2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum.
What is the SMILES notation for 2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum?
The canonical SMILES for 2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum is CC(C)c1cc(-c2ccnc(-c3[c-]c(Sc4ccccn4)ccc3)n2)c(O)c(C(C)C)c1.[Pt].
What is the InChIKey of 2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum?
The InChIKey is BTZQGSBVKIWSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N3OS.Pt/c1-17(2)20-15-22(18(3)4)26(31)23(16-20)24-11-13-29-27(30-24)19-8-7-9-21(14-19)32-25-10-5-6-12-28-25;/h5-13,15-18,31H,1-4H3;/q-1;.
What are the key properties of 2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum?
2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum has a molecular weight of 635.67 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)-6-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol;platinum is sourced from PubChem (CID 153280195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).