1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine

C26H17F3N2OPt — CID 139261387

IUPAC1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine
SMILESFC(F)(F)c1cc(-c2ccccn2)[c-]c(-c2ccccn2)c1.[C-]#Cc1ccc(OC)cc1.[Pt+2]
InChIInChI=1S/C17H10F3N2.C9H7O.Pt/c18-17(19,20)14-10-12(15-5-1-3-7-21-15)9-13(11-14)16-6-2-4-8-22-16;1-3-8-4-6-9(10-2)7-5-8;/h1-8,10-11H;4-7H,2H3;/q2*-1;+2
InChIKeyGRYYIAGJESKPEX-UHFFFAOYSA-N
MW625.51 g/mol
LogP6.26
Rot. Bonds3

About 1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine

1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine (PubChem CID 139261387) has the molecular formula C26H17F3N2OPt and a molecular weight of 625.51 g/mol. Its IUPAC name is 1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine.

Molecular Properties

Compound Name1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine
PubChem CID139261387
Molecular FormulaC26H17F3N2OPt
Molecular Weight625.51 g/mol
Exact Mass625.09
IUPAC Name1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine
SMILESFC(F)(F)c1cc(-c2ccccn2)[c-]c(-c2ccccn2)c1.[C-]#Cc1ccc(OC)cc1.[Pt+2]
InChIInChI=1S/C17H10F3N2.C9H7O.Pt/c18-17(19,20)14-10-12(15-5-1-3-7-21-15)9-13(11-14)16-6-2-4-8-22-16;1-3-8-4-6-9(10-2)7-5-8;/h1-8,10-11H;4-7H,2H3;/q2*-1;+2
InChIKeyGRYYIAGJESKPEX-UHFFFAOYSA-N
XLogP6.26
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.51
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3H]methoxy-PEPy
CID 10910934
4-[2-(4-Methoxy-phenyl)-vinyl]-pyridine
CID 735606
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
4-(4-Methoxyphenyl)-2-methylpyridine
CID 23371780
2-(2-(3-Methoxyphenyl)ethynyl)-5-methylpyridine
CID 16036762
2-(2-Fluorophenyl)-5-[(5-methoxy-3-pyridinyl)methyl]pyridine
CID 145981780
2-(4-Methoxyphenyl)-5-pentylpyridine
CID 2058335
4-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 4105676
3-Methoxy-5-(2-pyridinylethynyl)pyridine
CID 10081842
3-(4-Methoxybenzylidene)anabaseine
CID 11601561
3-(3-Methoxybenzylidene)anabaseine
CID 11637689
Diethyl-(2-{4-[5-(4-methoxy-phenyl)-pyridin-2-ylethynyl]-phenoxy}-ethyl)-amine
CID 59835766

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine?
The IUPAC name of 1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine (CID 139261387) is 1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine.
What is the SMILES notation for 1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine?
The canonical SMILES for 1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine is FC(F)(F)c1cc(-c2ccccn2)[c-]c(-c2ccccn2)c1.[C-]#Cc1ccc(OC)cc1.[Pt+2].
What is the InChIKey of 1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine?
The InChIKey is GRYYIAGJESKPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N2.C9H7O.Pt/c18-17(19,20)14-10-12(15-5-1-3-7-21-15)9-13(11-14)16-6-2-4-8-22-16;1-3-8-4-6-9(10-2)7-5-8;/h1-8,10-11H;4-7H,2H3;/q2*-1;+2.
What are the key properties of 1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine?
1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine has a molecular weight of 625.51 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-methoxybenzene;platinum(2+);2-[3-pyridin-2-yl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine is sourced from PubChem (CID 139261387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).