ditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride

C25H38ClF3NO3PRuS — CID 162420743

IUPACditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride
SMILESCC(C)(C)P(Cc1ccccn1)C(C)(C)C.Cc1ccc(C(C)C)cc1.O=S(=O)([O-])C(F)(F)F.[Cl-].[Ru+2]
InChIInChI=1S/C14H24NP.C10H14.CHF3O3S.ClH.Ru/c1-13(2,3)16(14(4,5)6)11-12-9-7-8-10-15-12;1-8(2)10-6-4-9(3)5-7-10;2-1(3,4)8(5,6)7;;/h7-10H,11H2,1-6H3;4-8H,1-3H3;(H,5,6,7);1H;/q;;;;+2/p-2
InChIKeyNSEUHKSQCISQME-UHFFFAOYSA-L
MW657.14 g/mol
LogP4.83
Rot. Bonds3

About ditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride

ditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride (PubChem CID 162420743) has the molecular formula C25H38ClF3NO3PRuS and a molecular weight of 657.14 g/mol. Its IUPAC name is ditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride.

Molecular Properties

Compound Nameditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride
PubChem CID162420743
Molecular FormulaC25H38ClF3NO3PRuS
Molecular Weight657.14 g/mol
Exact Mass657.10
IUPAC Nameditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride
SMILESCC(C)(C)P(Cc1ccccn1)C(C)(C)C.Cc1ccc(C(C)C)cc1.O=S(=O)([O-])C(F)(F)F.[Cl-].[Ru+2]
InChIInChI=1S/C14H24NP.C10H14.CHF3O3S.ClH.Ru/c1-13(2,3)16(14(4,5)6)11-12-9-7-8-10-15-12;1-8(2)10-6-4-9(3)5-7-10;2-1(3,4)8(5,6)7;;/h7-10H,11H2,1-6H3;4-8H,1-3H3;(H,5,6,7);1H;/q;;;;+2/p-2
InChIKeyNSEUHKSQCISQME-UHFFFAOYSA-L
XLogP4.83
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.14
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride?
The IUPAC name of ditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride (CID 162420743) is ditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride.
What is the SMILES notation for ditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride?
The canonical SMILES for ditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride is CC(C)(C)P(Cc1ccccn1)C(C)(C)C.Cc1ccc(C(C)C)cc1.O=S(=O)([O-])C(F)(F)F.[Cl-].[Ru+2].
What is the InChIKey of ditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride?
The InChIKey is NSEUHKSQCISQME-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H24NP.C10H14.CHF3O3S.ClH.Ru/c1-13(2,3)16(14(4,5)6)11-12-9-7-8-10-15-12;1-8(2)10-6-4-9(3)5-7-10;2-1(3,4)8(5,6)7;;/h7-10H,11H2,1-6H3;4-8H,1-3H3;(H,5,6,7);1H;/q;;;;+2/p-2.
What are the key properties of ditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride?
ditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride has a molecular weight of 657.14 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl(pyridin-2-ylmethyl)phosphane;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);trifluoromethanesulfonate;chloride is sourced from PubChem (CID 162420743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).