2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum

C41H30N3OPtS- — CID 153280401

IUPAC2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum
SMILESCc1cccc(C)c1-c1cc(-c2ccccc2O)nc(-c2[c-]c(Sc3ccccn3)cc(-c3ccc(-c4ccccc4)cc3)c2)n1.[Pt]
InChIInChI=1S/C41H30N3OS.Pt/c1-27-11-10-12-28(2)40(27)37-26-36(35-15-6-7-16-38(35)45)43-41(44-37)33-23-32(24-34(25-33)46-39-17-8-9-22-42-39)31-20-18-30(19-21-31)29-13-4-3-5-14-29;/h3-24,26,45H,1-2H3;/q-1;
InChIKeyNPIICKNYSMJVJS-UHFFFAOYSA-N
MW807.86 g/mol
LogP10.48
Rot. Bonds7

About 2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum

2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum (PubChem CID 153280401) has the molecular formula C41H30N3OPtS- and a molecular weight of 807.86 g/mol. Its IUPAC name is 2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum.

Molecular Properties

Compound Name2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum
PubChem CID153280401
Molecular FormulaC41H30N3OPtS-
Molecular Weight807.86 g/mol
Exact Mass807.18
IUPAC Name2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum
SMILESCc1cccc(C)c1-c1cc(-c2ccccc2O)nc(-c2[c-]c(Sc3ccccn3)cc(-c3ccc(-c4ccccc4)cc3)c2)n1.[Pt]
InChIInChI=1S/C41H30N3OS.Pt/c1-27-11-10-12-28(2)40(27)37-26-36(35-15-6-7-16-38(35)45)43-41(44-37)33-23-32(24-34(25-33)46-39-17-8-9-22-42-39)31-20-18-30(19-21-31)29-13-4-3-5-14-29;/h3-24,26,45H,1-2H3;/q-1;
InChIKeyNPIICKNYSMJVJS-UHFFFAOYSA-N
XLogP10.48
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.86
LogP ≤ 510.48
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-[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
2-[4-(2,6-Dimethyl-4-pyridinyl)-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)-1,3,5-triazin-2-yl]phenol;platinum
CID 153280205
2-[4-Phenyl-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)-1,3,5-triazin-2-yl]phenol;platinum
CID 153280207
2-[4-[3-[Naphthalen-1-yl(pyridin-2-yl)amino]benzene-2-id-1-yl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]phenol;platinum
CID 153280209
2-[4-(3-Isoquinolin-1-ylsulfanylbenzene-2-id-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-4,6-dimethylphenol;platinum
CID 153280215
2-[4-(3-Isoquinolin-3-ylsulfanylbenzene-2-id-1-yl)-6-phenylpyrimidin-2-yl]phenol;platinum
CID 153280217
2-[4-(2,6-Dimethyl-4-pyridinyl)-6-(3-phenyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-1,3,5-triazin-2-yl]phenol;platinum
CID 153280219
2-[6-(2,6-Dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-yloxybenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum
CID 153280227
2-[4-(3-Tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]phenol;platinum
CID 153280229
2-[4-[3-[Naphthalen-1-yl(pyridin-2-yl)amino]benzene-2-id-1-yl]-6-phenylpyrimidin-2-yl]phenol;platinum
CID 153280239

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum?
The IUPAC name of 2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum (CID 153280401) is 2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum.
What is the SMILES notation for 2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum?
The canonical SMILES for 2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum is Cc1cccc(C)c1-c1cc(-c2ccccc2O)nc(-c2[c-]c(Sc3ccccn3)cc(-c3ccc(-c4ccccc4)cc3)c2)n1.[Pt].
What is the InChIKey of 2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum?
The InChIKey is NPIICKNYSMJVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N3OS.Pt/c1-27-11-10-12-28(2)40(27)37-26-36(35-15-6-7-16-38(35)45)43-41(44-37)33-23-32(24-34(25-33)46-39-17-8-9-22-42-39)31-20-18-30(19-21-31)29-13-4-3-5-14-29;/h3-24,26,45H,1-2H3;/q-1;.
What are the key properties of 2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum?
2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum has a molecular weight of 807.86 g/mol, XLogP of 10.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,6-dimethylphenyl)-2-[3-(4-phenylphenyl)-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl]pyrimidin-4-yl]phenol;platinum is sourced from PubChem (CID 153280401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).