1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate

C35H20ClF6N3O4Pt-2 — CID 155388063

IUPAC1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate
SMILES[C-]#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[O-][Cl+3]([O-])([O-])[O-].[Pt].c1ccc(-c2cc(-c3ccc4ccccc4c3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C25H17N3.C10H3F6.ClHO4.Pt/c1-2-8-19-15-20(12-11-18(19)7-1)21-16-24(22-9-3-5-13-26-22)28-25(17-21)23-10-4-6-14-27-23;1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16;2-1(3,4)5;/h1-17H;3-5H;(H,2,3,4,5);/q;-1;;/p-1
InChIKeyCIOXSSDPTSHFQZ-UHFFFAOYSA-M
MW891.08 g/mol
LogP4.93
Rot. Bonds3

About 1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate

1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate (PubChem CID 155388063) has the molecular formula C35H20ClF6N3O4Pt-2 and a molecular weight of 891.08 g/mol. Its IUPAC name is 1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate.

Molecular Properties

Compound Name1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate
PubChem CID155388063
Molecular FormulaC35H20ClF6N3O4Pt-2
Molecular Weight891.08 g/mol
Exact Mass890.07
IUPAC Name1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate
SMILES[C-]#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[O-][Cl+3]([O-])([O-])[O-].[Pt].c1ccc(-c2cc(-c3ccc4ccccc4c3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C25H17N3.C10H3F6.ClHO4.Pt/c1-2-8-19-15-20(12-11-18(19)7-1)21-16-24(22-9-3-5-13-26-22)28-25(17-21)23-10-4-6-14-27-23;1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16;2-1(3,4)5;/h1-17H;3-5H;(H,2,3,4,5);/q;-1;;/p-1
InChIKeyCIOXSSDPTSHFQZ-UHFFFAOYSA-M
XLogP4.93
TPSA130.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500891.08
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ZINC;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
CID 139180677
2-(2-Phenylbenzene-3-id-1-yl)-1,3,5-tris(trifluoromethyl)benzene;platinum(2+);2-pyridin-2-yl-3-[2,4,6-tris(trifluoromethyl)phenyl]pyridine
CID 57872937
2-[3-Methyl-4-[2-methyl-6-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[4-[2-methyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;platinum(2+)
CID 58401567
3-[4-Methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridin-2-ylpyridine;1-methyl-2-(2-phenylbenzene-3-id-1-yl)-3,5-bis(trifluoromethyl)benzene;platinum(2+)
CID 58401602
2,6-Dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine;iridium(3+);tricyanide
CID 58672249
Bis(2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);platinum(2+)
CID 58939567
platinum(2+);2-[3-[3-[2-(4H-pyridin-4-id-3-yl)propan-2-yl]phenyl]-5-(trifluoromethyl)benzene-2-id-1-yl]-6-pyridin-2-ylpyridine
CID 59342306
CID 59522662
CID 59522662
CID 59522706
CID 59522706
CID 59522725
CID 59522725
Chloroplatinum(1+);3-[4-(3,5-ditert-butylphenyl)-6-[3-(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]isoquinoline
CID 59615520
10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline
CID 59859405

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate?
The IUPAC name of 1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate (CID 155388063) is 1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate.
What is the SMILES notation for 1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate?
The canonical SMILES for 1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate is [C-]#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[O-][Cl+3]([O-])([O-])[O-].[Pt].c1ccc(-c2cc(-c3ccc4ccccc4c3)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of 1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate?
The InChIKey is CIOXSSDPTSHFQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17N3.C10H3F6.ClHO4.Pt/c1-2-8-19-15-20(12-11-18(19)7-1)21-16-24(22-9-3-5-13-26-22)28-25(17-21)23-10-4-6-14-27-23;1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16;2-1(3,4)5;/h1-17H;3-5H;(H,2,3,4,5);/q;-1;;/p-1.
What are the key properties of 1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate?
1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate has a molecular weight of 891.08 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3,5-bis(trifluoromethyl)benzene;4-naphthalen-2-yl-2,6-dipyridin-2-ylpyridine;platinum;perchlorate is sourced from PubChem (CID 155388063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).