bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride

C36H56AuClN8P4 — CID 173010247

About bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride

bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride (PubChem CID 173010247) has the molecular formula C36H56AuClN8P4 and a molecular weight of 957.22 g/mol. Its IUPAC name is bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride.

Molecular Properties

• Compound Name: bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride
• PubChem CID: 173010247
• Molecular Formula: C36H56AuClN8P4
• Molecular Weight: 957.22 g/mol
• Exact Mass: 956.29
• IUPAC Name: bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride
• SMILES: CC(C)(C)[P@@](CC[P@@](c1ncccn1)C(C)(C)C)c1ncccn1.CC(C)(C)[P@@](CC[P@@](c1ncccn1)C(C)(C)C)c1ncccn1.[Au+].[Cl-]
• InChI: InChI=1S/2C18H28N4P2.Au.ClH/c2*1-17(2,3)23(15-19-9-7-10-20-15)13-14-24(18(4,5)6)16-21-11-8-12-22-16;;/h2*7-12H,13-14H2,1-6H3;;1H/q;;+1;/p-1/t2*23-,24-;;/m00../s1
• InChIKey: IQBADBKSOXMGLA-FKFWLWIDSA-M
• XLogP: 4.56
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	957.22
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride?

The IUPAC name of bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride (CID 173010247) is bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride.

What is the SMILES notation for bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride?

The canonical SMILES for bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride is CC(C)(C)[P@@](CC[P@@](c1ncccn1)C(C)(C)C)c1ncccn1.CC(C)(C)[P@@](CC[P@@](c1ncccn1)C(C)(C)C)c1ncccn1.[Au+].[Cl-].

What is the InChIKey of bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride?

The InChIKey is IQBADBKSOXMGLA-FKFWLWIDSA-M. The full InChI is InChI=1S/2C18H28N4P2.Au.ClH/c2*1-17(2,3)23(15-19-9-7-10-20-15)13-14-24(18(4,5)6)16-21-11-8-12-22-16;;/h2*7-12H,13-14H2,1-6H3;;1H/q;;+1;/p-1/t2*23-,24-;;/m00../s1.

What are the key properties of bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride?

bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride has a molecular weight of 957.22 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis((R)-tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);chloride is sourced from PubChem (CID 173010247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).