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

C36H56AuIN8P4 — CID 158980730

IUPACbis(tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);iodide
SMILESCC(C)(C)P(CCP(c1ncccn1)C(C)(C)C)c1ncccn1.CC(C)(C)P(CCP(c1ncccn1)C(C)(C)C)c1ncccn1.[Au+].[I-]
InChIInChI=1S/2C18H28N4P2.Au.HI/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
InChIKeyJOYUTRDPOYNART-UHFFFAOYSA-M
MW1048.67 g/mol
LogP4.56
Rot. Bonds10

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

bis(tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);iodide (PubChem CID 158980730) has the molecular formula C36H56AuIN8P4 and a molecular weight of 1048.67 g/mol. Its IUPAC name is bis(tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);iodide.

Molecular Properties

Compound Namebis(tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);iodide
PubChem CID158980730
Molecular FormulaC36H56AuIN8P4
Molecular Weight1048.67 g/mol
Exact Mass1048.23
IUPAC Namebis(tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);iodide
SMILESCC(C)(C)P(CCP(c1ncccn1)C(C)(C)C)c1ncccn1.CC(C)(C)P(CCP(c1ncccn1)C(C)(C)C)c1ncccn1.[Au+].[I-]
InChIInChI=1S/2C18H28N4P2.Au.HI/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
InChIKeyJOYUTRDPOYNART-UHFFFAOYSA-M
XLogP4.56
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001048.67
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);iodide?
The IUPAC name of bis(tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);iodide (CID 158980730) is bis(tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);iodide.
What is the SMILES notation for bis(tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);iodide?
The canonical SMILES for bis(tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);iodide is CC(C)(C)P(CCP(c1ncccn1)C(C)(C)C)c1ncccn1.CC(C)(C)P(CCP(c1ncccn1)C(C)(C)C)c1ncccn1.[Au+].[I-].
What is the InChIKey of bis(tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);iodide?
The InChIKey is JOYUTRDPOYNART-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H28N4P2.Au.HI/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.
What are the key properties of bis(tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);iodide?
bis(tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);iodide has a molecular weight of 1048.67 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(tert-butyl-[2-[tert-butyl(pyrimidin-2-yl)phosphanyl]ethyl]-pyrimidin-2-ylphosphane);gold(1+);iodide is sourced from PubChem (CID 158980730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).