2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold

C28H40AuClNP — CID 117065234

IUPAC2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold
SMILESCN(C)c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.Cl[Au]
InChIInChI=1S/C28H40NP.Au.ClH/c1-29(2)25-5-3-4-6-26(25)30(27-13-19-7-20(14-27)9-21(8-19)15-27)28-16-22-10-23(17-28)12-24(11-22)18-28;;/h3-6,19-24H,7-18H2,1-2H3;;1H/q;+1;/p-1
InChIKeyJCSJEPVSKVFFRE-UHFFFAOYSA-M
MW654.03 g/mol
LogP7.48
Rot. Bonds4

About 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold

2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold (PubChem CID 117065234) has the molecular formula C28H40AuClNP and a molecular weight of 654.03 g/mol. Its IUPAC name is 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold.

Molecular Properties

Compound Name2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold
PubChem CID117065234
Molecular FormulaC28H40AuClNP
Molecular Weight654.03 g/mol
Exact Mass653.23
IUPAC Name2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold
SMILESCN(C)c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.Cl[Au]
InChIInChI=1S/C28H40NP.Au.ClH/c1-29(2)25-5-3-4-6-26(25)30(27-13-19-7-20(14-27)9-21(8-19)15-27)28-16-22-10-23(17-28)12-24(11-22)18-28;;/h3-6,19-24H,7-18H2,1-2H3;;1H/q;+1;/p-1
InChIKeyJCSJEPVSKVFFRE-UHFFFAOYSA-M
XLogP7.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.03
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(1-adamantyl)phosphanyl]aniline
CID 127262751
CID 139098464
CID 139098464
(R)-N-[(R)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
CID 178184236
2-[bis(1-adamantyl)phosphanyl]-6-tert-butylphenol
CID 153426226
N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide
CID 156599796
1-adamantyl-[2-(dimethylamino)phenyl]methanone;hydrochloride
CID 22755450
bis(1-adamantyl)-benzylphosphane;palladium
CID 87886000
(R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(3,5-dimethylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
CID 178184266
2-[bis[2-(dimethylamino)phenyl]phosphanylmethyl-[2-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline
CID 11286232
(R)-N-[(S)-[2-[bis(1-adamantyl)phosphanyl]phenyl]-(2-methylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 171672704
bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane
CID 87284879
2-[bis[2-(dimethylamino)phenyl]phosphanylmethyl-[2-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline;bis(dichloropalladium)
CID 11378020

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold?
The IUPAC name of 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold (CID 117065234) is 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold.
What is the SMILES notation for 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold?
The canonical SMILES for 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold is CN(C)c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.Cl[Au].
What is the InChIKey of 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold?
The InChIKey is JCSJEPVSKVFFRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H40NP.Au.ClH/c1-29(2)25-5-3-4-6-26(25)30(27-13-19-7-20(14-27)9-21(8-19)15-27)28-16-22-10-23(17-28)12-24(11-22)18-28;;/h3-6,19-24H,7-18H2,1-2H3;;1H/q;+1;/p-1.
What are the key properties of 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold?
2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold has a molecular weight of 654.03 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-adamantyl)phosphanyl]-N,N-dimethylaniline;chlorogold is sourced from PubChem (CID 117065234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).