ethynylbenzene;platinum;bis(triphenylphosphanium)

C44H38P2Pt+2 — CID 171040973

IUPACethynylbenzene;platinum;bis(triphenylphosphanium)
SMILESC#Cc1ccccc1.[Pt].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H6.Pt/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-6-4-3-5-7-8;/h2*1-15H;1,3-7H;/p+2
InChIKeyPZZQFABBOFUAEH-UHFFFAOYSA-P
MW823.81 g/mol
LogP8.02
Rot. Bonds6

About ethynylbenzene;platinum;bis(triphenylphosphanium)

ethynylbenzene;platinum;bis(triphenylphosphanium) (PubChem CID 171040973) has the molecular formula C44H38P2Pt+2 and a molecular weight of 823.81 g/mol. Its IUPAC name is ethynylbenzene;platinum;bis(triphenylphosphanium).

Molecular Properties

Compound Nameethynylbenzene;platinum;bis(triphenylphosphanium)
PubChem CID171040973
Molecular FormulaC44H38P2Pt+2
Molecular Weight823.81 g/mol
Exact Mass823.21
IUPAC Nameethynylbenzene;platinum;bis(triphenylphosphanium)
SMILESC#Cc1ccccc1.[Pt].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H6.Pt/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-6-4-3-5-7-8;/h2*1-15H;1,3-7H;/p+2
InChIKeyPZZQFABBOFUAEH-UHFFFAOYSA-P
XLogP8.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.81
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethynylbenzene;platinum;bis(triphenylphosphanium)?
The IUPAC name of ethynylbenzene;platinum;bis(triphenylphosphanium) (CID 171040973) is ethynylbenzene;platinum;bis(triphenylphosphanium).
What is the SMILES notation for ethynylbenzene;platinum;bis(triphenylphosphanium)?
The canonical SMILES for ethynylbenzene;platinum;bis(triphenylphosphanium) is C#Cc1ccccc1.[Pt].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethynylbenzene;platinum;bis(triphenylphosphanium)?
The InChIKey is PZZQFABBOFUAEH-UHFFFAOYSA-P. The full InChI is InChI=1S/2C18H15P.C8H6.Pt/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-6-4-3-5-7-8;/h2*1-15H;1,3-7H;/p+2.
What are the key properties of ethynylbenzene;platinum;bis(triphenylphosphanium)?
ethynylbenzene;platinum;bis(triphenylphosphanium) has a molecular weight of 823.81 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylbenzene;platinum;bis(triphenylphosphanium) is sourced from PubChem (CID 171040973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).