2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum

C35H34N3O2Pt- — CID 147780163

IUPAC2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2nc(-c3[c-]c(Oc4ccccn4)ccc3)cc(-c3ccccc3)n2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C35H34N3O2.Pt/c1-34(2,3)25-20-27(32(39)28(21-25)35(4,5)6)33-37-29(23-13-8-7-9-14-23)22-30(38-33)24-15-12-16-26(19-24)40-31-17-10-11-18-36-31;/h7-18,20-22,39H,1-6H3;/q-1;
InChIKeyQHYHYIIEEFJMFK-UHFFFAOYSA-N
MW723.75 g/mol
LogP8.76
Rot. Bonds5

About 2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum

2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum (PubChem CID 147780163) has the molecular formula C35H34N3O2Pt- and a molecular weight of 723.75 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum
PubChem CID147780163
Molecular FormulaC35H34N3O2Pt-
Molecular Weight723.75 g/mol
Exact Mass723.23
IUPAC Name2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2nc(-c3[c-]c(Oc4ccccn4)ccc3)cc(-c3ccccc3)n2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C35H34N3O2.Pt/c1-34(2,3)25-20-27(32(39)28(21-25)35(4,5)6)33-37-29(23-13-8-7-9-14-23)22-30(38-33)24-15-12-16-26(19-24)40-31-17-10-11-18-36-31;/h7-18,20-22,39H,1-6H3;/q-1;
InChIKeyQHYHYIIEEFJMFK-UHFFFAOYSA-N
XLogP8.76
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.75
LogP ≤ 58.76
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-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum?
The IUPAC name of 2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum (CID 147780163) is 2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum?
The canonical SMILES for 2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum is CC(C)(C)c1cc(-c2nc(-c3[c-]c(Oc4ccccn4)ccc3)cc(-c3ccccc3)n2)c(O)c(C(C)(C)C)c1.[Pt].
What is the InChIKey of 2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum?
The InChIKey is QHYHYIIEEFJMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N3O2.Pt/c1-34(2,3)25-20-27(32(39)28(21-25)35(4,5)6)33-37-29(23-13-8-7-9-14-23)22-30(38-33)24-15-12-16-26(19-24)40-31-17-10-11-18-36-31;/h7-18,20-22,39H,1-6H3;/q-1;.
What are the key properties of 2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum?
2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum has a molecular weight of 723.75 g/mol, XLogP of 8.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-phenyl-6-(3-pyridin-2-yloxybenzene-2-id-1-yl)pyrimidin-2-yl]phenol;platinum is sourced from PubChem (CID 147780163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).