dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine

C42H54NO2PPd — CID 169044953

About dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine

dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine (PubChem CID 169044953) has the molecular formula C42H54NO2PPd and a molecular weight of 742.29 g/mol. Its IUPAC name is dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine
• PubChem CID: 169044953
• Molecular Formula: C42H54NO2PPd
• Molecular Weight: 742.29 g/mol
• Exact Mass: 741.29
• IUPAC Name: dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine
• SMILES: CC(C)Oc1cccc(OC(C)C)c1-c1ccc[c-]c1P(C1CCCCC1)C1CCCCC1.N[C-]1CC=CC=C1c1ccccc1.[Pd+2]
• InChI: InChI=1S/C30H42O2P.C12H12N.Pd/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h11-13,18-20,22-25H,5-10,14-17H2,1-4H3;1-8H,9,13H2;/q2*-1;+2
• InChIKey: DBYQMNKUEYVSCJ-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 44.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.29
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine?

The IUPAC name of dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine (CID 169044953) is dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine.

What is the SMILES notation for dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine?

The canonical SMILES for dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine is CC(C)Oc1cccc(OC(C)C)c1-c1ccc[c-]c1P(C1CCCCC1)C1CCCCC1.N[C-]1CC=CC=C1c1ccccc1.[Pd+2].

What is the InChIKey of dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine?

The InChIKey is DBYQMNKUEYVSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O2P.C12H12N.Pd/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h11-13,18-20,22-25H,5-10,14-17H2,1-4H3;1-8H,9,13H2;/q2*-1;+2.

What are the key properties of dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine?

dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine has a molecular weight of 742.29 g/mol, XLogP of 11.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]benzene-6-id-1-yl]phosphane;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 169044953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).