bis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+)

C38H36Cl2FeO2P2Pd — CID 162768494

IUPACbis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+)
SMILESCl[Fe]Cl.O=P(Cc1ccccc1)(Cc1ccccc1)[c-]1cccc1.O=P(Cc1ccccc1)(Cc1ccccc1)[c-]1cccc1.[Pd+2]
InChIInChI=1S/2C19H18OP.2ClH.Fe.Pd/c2*20-21(19-13-7-8-14-19,15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18;;;;/h2*1-14H,15-16H2;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeyKKTZMNKWCQTRBT-UHFFFAOYSA-L
MW819.82 g/mol
LogP10.96
Rot. Bonds10

About bis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+)

bis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+) (PubChem CID 162768494) has the molecular formula C38H36Cl2FeO2P2Pd and a molecular weight of 819.82 g/mol. Its IUPAC name is bis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+).

Molecular Properties

Compound Namebis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+)
PubChem CID162768494
Molecular FormulaC38H36Cl2FeO2P2Pd
Molecular Weight819.82 g/mol
Exact Mass818.00
IUPAC Namebis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+)
SMILESCl[Fe]Cl.O=P(Cc1ccccc1)(Cc1ccccc1)[c-]1cccc1.O=P(Cc1ccccc1)(Cc1ccccc1)[c-]1cccc1.[Pd+2]
InChIInChI=1S/2C19H18OP.2ClH.Fe.Pd/c2*20-21(19-13-7-8-14-19,15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18;;;;/h2*1-14H,15-16H2;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeyKKTZMNKWCQTRBT-UHFFFAOYSA-L
XLogP10.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.82
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+)?
The IUPAC name of bis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+) (CID 162768494) is bis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+).
What is the SMILES notation for bis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+)?
The canonical SMILES for bis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+) is Cl[Fe]Cl.O=P(Cc1ccccc1)(Cc1ccccc1)[c-]1cccc1.O=P(Cc1ccccc1)(Cc1ccccc1)[c-]1cccc1.[Pd+2].
What is the InChIKey of bis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+)?
The InChIKey is KKTZMNKWCQTRBT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H18OP.2ClH.Fe.Pd/c2*20-21(19-13-7-8-14-19,15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18;;;;/h2*1-14H,15-16H2;2*1H;;/q2*-1;;;2*+2/p-2.
What are the key properties of bis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+)?
bis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+) has a molecular weight of 819.82 g/mol, XLogP of 10.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis([benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene);dichloroiron;palladium(2+) is sourced from PubChem (CID 162768494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).