dicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride

C42H56ClNO2PPd-3 — CID 168916932

IUPACdicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride
SMILESCC(C)OC1=C(c2ccccc2)C(OC(C)C)(P(C2CCCCC2)C2CCCCC2)[CH-]C=C1.N[C-]1CC=CC=C1c1ccccc1.[Cl-].[Pd]
InChIInChI=1S/C30H44O2P.C12H12N.ClH.Pd/c1-23(2)31-28-21-14-22-30(32-24(3)4,29(28)25-15-8-5-9-16-25)33(26-17-10-6-11-18-26)27-19-12-7-13-20-27;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h5,8-9,14-16,21-24,26-27H,6-7,10-13,17-20H2,1-4H3;1-8H,9,13H2;1H;/q2*-1;;/p-1
InChIKeyGJDNMEYGMPLUSZ-UHFFFAOYSA-M
MW779.76 g/mol
LogP8.39
Rot. Bonds9

About dicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride

dicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride (PubChem CID 168916932) has the molecular formula C42H56ClNO2PPd-3 and a molecular weight of 779.76 g/mol. Its IUPAC name is dicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride.

Molecular Properties

Compound Namedicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride
PubChem CID168916932
Molecular FormulaC42H56ClNO2PPd-3
Molecular Weight779.76 g/mol
Exact Mass778.28
IUPAC Namedicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride
SMILESCC(C)OC1=C(c2ccccc2)C(OC(C)C)(P(C2CCCCC2)C2CCCCC2)[CH-]C=C1.N[C-]1CC=CC=C1c1ccccc1.[Cl-].[Pd]
InChIInChI=1S/C30H44O2P.C12H12N.ClH.Pd/c1-23(2)31-28-21-14-22-30(32-24(3)4,29(28)25-15-8-5-9-16-25)33(26-17-10-6-11-18-26)27-19-12-7-13-20-27;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h5,8-9,14-16,21-24,26-27H,6-7,10-13,17-20H2,1-4H3;1-8H,9,13H2;1H;/q2*-1;;/p-1
InChIKeyGJDNMEYGMPLUSZ-UHFFFAOYSA-M
XLogP8.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.76
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride?
The IUPAC name of dicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride (CID 168916932) is dicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride.
What is the SMILES notation for dicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride?
The canonical SMILES for dicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride is CC(C)OC1=C(c2ccccc2)C(OC(C)C)(P(C2CCCCC2)C2CCCCC2)[CH-]C=C1.N[C-]1CC=CC=C1c1ccccc1.[Cl-].[Pd].
What is the InChIKey of dicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride?
The InChIKey is GJDNMEYGMPLUSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H44O2P.C12H12N.ClH.Pd/c1-23(2)31-28-21-14-22-30(32-24(3)4,29(28)25-15-8-5-9-16-25)33(26-17-10-6-11-18-26)27-19-12-7-13-20-27;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h5,8-9,14-16,21-24,26-27H,6-7,10-13,17-20H2,1-4H3;1-8H,9,13H2;1H;/q2*-1;;/p-1.
What are the key properties of dicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride?
dicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride has a molecular weight of 779.76 g/mol, XLogP of 8.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[2-phenyl-1,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]phosphane;palladium;2-phenylcyclohexa-2,4-dien-1-amine;chloride is sourced from PubChem (CID 168916932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).