chloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine

C48H50ClF2N2Pt — CID 140584426

IUPACchloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine
SMILESCCCCCCCCc1ccc(C#Cc2ccc(-c3cc(-c4ccc(C#Cc5ccc(CCCCCCCC)cc5)cn4)c(F)cc3F)nc2)cc1.Cl[Pt]
InChIInChI=1S/C48H50F2N2.ClH.Pt/c1-3-5-7-9-11-13-15-37-17-21-39(22-18-37)25-27-41-29-31-47(51-35-41)43-33-44(46(50)34-45(43)49)48-32-30-42(36-52-48)28-26-40-23-19-38(20-24-40)16-14-12-10-8-6-4-2;;/h17-24,29-36H,3-16H2,1-2H3;1H;/q;;+1/p-1
InChIKeyMKMGLBGRPVNDTM-UHFFFAOYSA-M
MW923.47 g/mol
LogP13.38
Rot. Bonds16

About chloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine

chloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine (PubChem CID 140584426) has the molecular formula C48H50ClF2N2Pt and a molecular weight of 923.47 g/mol. Its IUPAC name is chloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine.

Molecular Properties

Compound Namechloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine
PubChem CID140584426
Molecular FormulaC48H50ClF2N2Pt
Molecular Weight923.47 g/mol
Exact Mass922.33
IUPAC Namechloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine
SMILESCCCCCCCCc1ccc(C#Cc2ccc(-c3cc(-c4ccc(C#Cc5ccc(CCCCCCCC)cc5)cn4)c(F)cc3F)nc2)cc1.Cl[Pt]
InChIInChI=1S/C48H50F2N2.ClH.Pt/c1-3-5-7-9-11-13-15-37-17-21-39(22-18-37)25-27-41-29-31-47(51-35-41)43-33-44(46(50)34-45(43)49)48-32-30-42(36-52-48)28-26-40-23-19-38(20-24-40)16-14-12-10-8-6-4-2;;/h17-24,29-36H,3-16H2,1-2H3;1H;/q;;+1/p-1
InChIKeyMKMGLBGRPVNDTM-UHFFFAOYSA-M
XLogP13.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.47
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-difluoro-5-(5-methyl-2-pyridinyl)phenyl]-5-dodecylpyridine
CID 162214367
2-(2-fluoro-4-octylphenyl)-5-(4-hexylphenyl)pyridine
CID 19859819
2-(2-fluoro-4-heptylphenyl)-5-(4-octylphenyl)pyridine
CID 19859811
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
2-(2-fluoro-4-heptylphenyl)-5-(4-propylphenyl)pyridine
CID 19858622
3-fluoro-4-(5-heptyl-2-pyridinyl)phenol
CID 139691046
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-(2-fluoro-4-methylphenyl)-5-pentylpyridine
CID 19101131

Frequently Asked Questions

What is the IUPAC name of chloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine?
The IUPAC name of chloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine (CID 140584426) is chloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine.
What is the SMILES notation for chloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine?
The canonical SMILES for chloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine is CCCCCCCCc1ccc(C#Cc2ccc(-c3cc(-c4ccc(C#Cc5ccc(CCCCCCCC)cc5)cn4)c(F)cc3F)nc2)cc1.Cl[Pt].
What is the InChIKey of chloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine?
The InChIKey is MKMGLBGRPVNDTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H50F2N2.ClH.Pt/c1-3-5-7-9-11-13-15-37-17-21-39(22-18-37)25-27-41-29-31-47(51-35-41)43-33-44(46(50)34-45(43)49)48-32-30-42(36-52-48)28-26-40-23-19-38(20-24-40)16-14-12-10-8-6-4-2;;/h17-24,29-36H,3-16H2,1-2H3;1H;/q;;+1/p-1.
What are the key properties of chloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine?
chloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine has a molecular weight of 923.47 g/mol, XLogP of 13.38, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloroplatinum;2-[2,4-difluoro-5-[5-[2-(4-octylphenyl)ethynyl]-2-pyridinyl]phenyl]-5-[2-(4-octylphenyl)ethynyl]pyridine is sourced from PubChem (CID 140584426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).