1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride

C98H76Cl2P4Pt2+2 — CID 132509254

IUPAC1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride
SMILESCl.Cl.[C+]#Cc1ccccc1C#Cc1ccccc1C#Cc1ccccc1C#[C-].[Pt].[Pt].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H12.4C18H15P.2ClH.2Pt/c1-3-21-11-5-7-13-23(21)17-19-25-15-9-10-16-26(25)20-18-24-14-8-6-12-22(24)4-2;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;/h5-16H;4*1-15H;2*1H;;/p+2
InChIKeyFOODVQMRQHTSBR-UHFFFAOYSA-P
MW1838.64 g/mol
LogP18.44
Rot. Bonds12

About 1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride

1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride (PubChem CID 132509254) has the molecular formula C98H76Cl2P4Pt2+2 and a molecular weight of 1838.64 g/mol. Its IUPAC name is 1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride.

Molecular Properties

Compound Name1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride
PubChem CID132509254
Molecular FormulaC98H76Cl2P4Pt2+2
Molecular Weight1838.64 g/mol
Exact Mass1836.36
IUPAC Name1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride
SMILESCl.Cl.[C+]#Cc1ccccc1C#Cc1ccccc1C#Cc1ccccc1C#[C-].[Pt].[Pt].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H12.4C18H15P.2ClH.2Pt/c1-3-21-11-5-7-13-23(21)17-19-25-15-9-10-16-26(25)20-18-24-14-8-6-12-22(24)4-2;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;/h5-16H;4*1-15H;2*1H;;/p+2
InChIKeyFOODVQMRQHTSBR-UHFFFAOYSA-P
XLogP18.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001838.64
LogP ≤ 518.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-2-[2-[2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 102413984
ethynylbenzene;platinum;bis(triphenylphosphane)
CID 10865730
tetrakis(triphenylphosphane);dihydrochloride
CID 172855409
tris(triphenylphosphane);trihydrochloride
CID 173282987
triphenylphosphane;octahydrochloride
CID 172751742
platinum;triphenylphosphane
CID 159264630
triphenylphosphane
CID 139056248
carbon monoxide;platinum;sulfanide;tris(triphenylphosphane)
CID 10931243
carbon monoxide;platinum;sulfanide;bis(triphenylphosphane)
CID 10931102
carbon monoxide;ruthenium(1+);bis(triphenylphosphane);dihydrochloride
CID 170843767
ethene;platinum;triphenylphosphane
CID 11071312
CID 11147138
CID 11147138

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride?
The IUPAC name of 1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride (CID 132509254) is 1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride.
What is the SMILES notation for 1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride?
The canonical SMILES for 1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride is Cl.Cl.[C+]#Cc1ccccc1C#Cc1ccccc1C#Cc1ccccc1C#[C-].[Pt].[Pt].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride?
The InChIKey is FOODVQMRQHTSBR-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H12.4C18H15P.2ClH.2Pt/c1-3-21-11-5-7-13-23(21)17-19-25-15-9-10-16-26(25)20-18-24-14-8-6-12-22(24)4-2;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;/h5-16H;4*1-15H;2*1H;;/p+2.
What are the key properties of 1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride?
1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride has a molecular weight of 1838.64 g/mol, XLogP of 18.44, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-[2-[2-[2-(2-ethynylphenyl)ethynyl]phenyl]ethynyl]benzene;platinum;bis(triphenylphosphane);bis(triphenylphosphanium);dihydrochloride is sourced from PubChem (CID 132509254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).