diiodopalladium;bis(tris(4-methylphenyl)phosphane)

C42H42I2P2Pd — CID 23037656

IUPACdiiodopalladium;bis(tris(4-methylphenyl)phosphane)
SMILESCc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.I[Pd]I
InChIInChI=1S/2C21H21P.2HI.Pd/c2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;;;/h2*4-15H,1-3H3;2*1H;/q;;;;+2/p-2
InChIKeyXIHHUHDHWOJEIA-UHFFFAOYSA-L
MW968.97 g/mol
LogP10.51
Rot. Bonds6

About diiodopalladium;bis(tris(4-methylphenyl)phosphane)

diiodopalladium;bis(tris(4-methylphenyl)phosphane) (PubChem CID 23037656) has the molecular formula C42H42I2P2Pd and a molecular weight of 968.97 g/mol. Its IUPAC name is diiodopalladium;bis(tris(4-methylphenyl)phosphane).

Molecular Properties

Compound Namediiodopalladium;bis(tris(4-methylphenyl)phosphane)
PubChem CID23037656
Molecular FormulaC42H42I2P2Pd
Molecular Weight968.97 g/mol
Exact Mass967.99
IUPAC Namediiodopalladium;bis(tris(4-methylphenyl)phosphane)
SMILESCc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.I[Pd]I
InChIInChI=1S/2C21H21P.2HI.Pd/c2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;;;/h2*4-15H,1-3H3;2*1H;/q;;;;+2/p-2
InChIKeyXIHHUHDHWOJEIA-UHFFFAOYSA-L
XLogP10.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.97
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diiodopalladium;bis(tris(4-methylphenyl)phosphane)?
The IUPAC name of diiodopalladium;bis(tris(4-methylphenyl)phosphane) (CID 23037656) is diiodopalladium;bis(tris(4-methylphenyl)phosphane).
What is the SMILES notation for diiodopalladium;bis(tris(4-methylphenyl)phosphane)?
The canonical SMILES for diiodopalladium;bis(tris(4-methylphenyl)phosphane) is Cc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.I[Pd]I.
What is the InChIKey of diiodopalladium;bis(tris(4-methylphenyl)phosphane)?
The InChIKey is XIHHUHDHWOJEIA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H21P.2HI.Pd/c2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;;;/h2*4-15H,1-3H3;2*1H;/q;;;;+2/p-2.
What are the key properties of diiodopalladium;bis(tris(4-methylphenyl)phosphane)?
diiodopalladium;bis(tris(4-methylphenyl)phosphane) has a molecular weight of 968.97 g/mol, XLogP of 10.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diiodopalladium;bis(tris(4-methylphenyl)phosphane) is sourced from PubChem (CID 23037656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).