ethynylbenzene;platinum;bis(triphenylphosphane)

C44H35P2Pt- — CID 10865730

IUPACethynylbenzene;platinum;bis(triphenylphosphane)
SMILES[C-]#Cc1ccccc1.[Pt].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H5.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;3-7H;/q;;-1;
InChIKeyCUWJGJGNMCGCLL-UHFFFAOYSA-N
MW820.79 g/mol
LogP8.51
Rot. Bonds6

About ethynylbenzene;platinum;bis(triphenylphosphane)

ethynylbenzene;platinum;bis(triphenylphosphane) (PubChem CID 10865730) has the molecular formula C44H35P2Pt- and a molecular weight of 820.79 g/mol. Its IUPAC name is ethynylbenzene;platinum;bis(triphenylphosphane).

Molecular Properties

Compound Nameethynylbenzene;platinum;bis(triphenylphosphane)
PubChem CID10865730
Molecular FormulaC44H35P2Pt-
Molecular Weight820.79 g/mol
Exact Mass820.19
IUPAC Nameethynylbenzene;platinum;bis(triphenylphosphane)
SMILES[C-]#Cc1ccccc1.[Pt].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H5.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;3-7H;/q;;-1;
InChIKeyCUWJGJGNMCGCLL-UHFFFAOYSA-N
XLogP8.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.79
LogP ≤ 58.51
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

CID 11147138
CID 11147138
ethynylbenzene;gold(1+);tris(4-methylphenyl)phosphane
CID 134901624
platinum;triphenylphosphane
CID 159264630
ethynylbenzene;gold(1+);phosphane
CID 87270292
triphenylphosphane
CID 139056248
carbon monoxide;platinum;sulfanide;tris(triphenylphosphane)
CID 10931243
carbon monoxide;platinum;sulfanide;bis(triphenylphosphane)
CID 10931102
ethene;platinum;triphenylphosphane
CID 11071312
plutonium;triphenylphosphane
CID 161300359
tetrakis(triphenylphosphane);dihydrochloride
CID 172855409
triphenylphosphane;yttrium
CID 139917776
palladium;bis(triphenylphosphane)
CID 10122028

Frequently Asked Questions

What is the IUPAC name of ethynylbenzene;platinum;bis(triphenylphosphane)?
The IUPAC name of ethynylbenzene;platinum;bis(triphenylphosphane) (CID 10865730) is ethynylbenzene;platinum;bis(triphenylphosphane).
What is the SMILES notation for ethynylbenzene;platinum;bis(triphenylphosphane)?
The canonical SMILES for ethynylbenzene;platinum;bis(triphenylphosphane) is [C-]#Cc1ccccc1.[Pt].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethynylbenzene;platinum;bis(triphenylphosphane)?
The InChIKey is CUWJGJGNMCGCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.C8H5.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;3-7H;/q;;-1;.
What are the key properties of ethynylbenzene;platinum;bis(triphenylphosphane)?
ethynylbenzene;platinum;bis(triphenylphosphane) has a molecular weight of 820.79 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylbenzene;platinum;bis(triphenylphosphane) is sourced from PubChem (CID 10865730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).