2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate

C26H35F6PS — CID 162408081

IUPAC2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)[s+]c(C23CC4CC(CC(C4)C2)C3)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C26H35S.F6P/c1-16-2-23(25-10-17-4-18(11-25)6-19(5-17)12-25)27-24(3-16)26-13-20-7-21(14-26)9-22(8-20)15-26;1-7(2,3,4,5)6/h2-3,17-22H,4-15H2,1H3;/q+1;-1
InChIKeyNZNWEBZEPZNEIX-UHFFFAOYSA-N
MW524.60 g/mol
LogP10.66
Rot. Bonds2

About 2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate

2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate (PubChem CID 162408081) has the molecular formula C26H35F6PS and a molecular weight of 524.60 g/mol. Its IUPAC name is 2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate.

Molecular Properties

Compound Name2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate
PubChem CID162408081
Molecular FormulaC26H35F6PS
Molecular Weight524.60 g/mol
Exact Mass524.21
IUPAC Name2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)[s+]c(C23CC4CC(CC(C4)C2)C3)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C26H35S.F6P/c1-16-2-23(25-10-17-4-18(11-25)6-19(5-17)12-25)27-24(3-16)26-13-20-7-21(14-26)9-22(8-20)15-26;1-7(2,3,4,5)6/h2-3,17-22H,4-15H2,1H3;/q+1;-1
InChIKeyNZNWEBZEPZNEIX-UHFFFAOYSA-N
XLogP10.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-adamantyl)-5-methylphenyl]adamantane
CID 178165770
2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium
CID 162407021
2,6-bis(1-adamantyl)-4-methylphenol
CID 4686402
1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane
CID 168737597
4-(1-adamantyl)-2,6-dimethylpyridine;hydrochloride
CID 44657953
2-(1-adamantyl)-6-methylquinoline
CID 15992790
3,5-bis(1-adamantyl)-2-methylphenol
CID 66722141
4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate
CID 45048323
1-[chloro-(2,4-difluoro-5-methylphenyl)methyl]adamantane
CID 79724465
1-(5-methylcyclopenta-1,4-dien-1-yl)adamantane
CID 23107142
5-(1-adamantyl)-2-methylaniline;hydrochloride
CID 75485274
1-adamantyl-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106881477

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate?
The IUPAC name of 2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate (CID 162408081) is 2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate.
What is the SMILES notation for 2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate?
The canonical SMILES for 2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate is Cc1cc(C23CC4CC(CC(C4)C2)C3)[s+]c(C23CC4CC(CC(C4)C2)C3)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate?
The InChIKey is NZNWEBZEPZNEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35S.F6P/c1-16-2-23(25-10-17-4-18(11-25)6-19(5-17)12-25)27-24(3-16)26-13-20-7-21(14-26)9-22(8-20)15-26;1-7(2,3,4,5)6/h2-3,17-22H,4-15H2,1H3;/q+1;-1.
What are the key properties of 2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate?
2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate has a molecular weight of 524.60 g/mol, XLogP of 10.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1-adamantyl)-4-methylthiopyrylium hexafluorophosphate is sourced from PubChem (CID 162408081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).