bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)

C42H80F6N4O6P6S2 — CID 139123672

IUPACbis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)
SMILESCN(C)c1cc[n+]([P@]([P@@]([P@@](C)C(C)(C)C)C(C)(C)C)C(C)(C)C)cc1.CN(C)c1cc[n+]([P@]([P@@]([P@@](C)C(C)(C)C)C(C)(C)C)C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C20H40N2P3.2CHF3O3S/c2*1-18(2,3)23(12)25(20(7,8)9)24(19(4,5)6)22-15-13-17(14-16-22)21(10)11;2*2-1(3,4)8(5,6)7/h2*13-16H,1-12H3;2*(H,5,6,7)/q2*+1;;/p-2/t2*23-,24+,25+;;/m00../s1
InChIKeyZICNHIDBHYVPCB-SKXKNBBFSA-L
MW1101.09 g/mol
LogP14.31
Rot. Bonds8

About bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)

bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate) (PubChem CID 139123672) has the molecular formula C42H80F6N4O6P6S2 and a molecular weight of 1101.09 g/mol. Its IUPAC name is bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)
PubChem CID139123672
Molecular FormulaC42H80F6N4O6P6S2
Molecular Weight1101.09 g/mol
Exact Mass1100.38
IUPAC Namebis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)
SMILESCN(C)c1cc[n+]([P@]([P@@]([P@@](C)C(C)(C)C)C(C)(C)C)C(C)(C)C)cc1.CN(C)c1cc[n+]([P@]([P@@]([P@@](C)C(C)(C)C)C(C)(C)C)C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C20H40N2P3.2CHF3O3S/c2*1-18(2,3)23(12)25(20(7,8)9)24(19(4,5)6)22-15-13-17(14-16-22)21(10)11;2*2-1(3,4)8(5,6)7/h2*13-16H,1-12H3;2*(H,5,6,7)/q2*+1;;/p-2/t2*23-,24+,25+;;/m00../s1
InChIKeyZICNHIDBHYVPCB-SKXKNBBFSA-L
XLogP14.31
TPSA128.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.09
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(4-dimethylaminopyridin-1-ium-1-yl)phenyliodane bis(trifluoromethanesulfonate)
CID 15783561
4-(Dimethylamino)-1-((trifluoromethyl)sulfonyl)pyridin-1-ium trifluoromethanesulfonate
CID 118877769
N,N'-dimethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
CID 53314874
Tris-[4-(dimethylamino)pyridinium]-phosphine tris(trifluoromethanesulfonate)
CID 86583131
1-Butyl-4-(dimethylamino)pyridinium bis(trifluoromethane)sulfonimide
CID 129842409
bis(N,N-dimethylpyridin-4-amine);triphenyl-bis(trifluoromethylsulfonyloxy)bismuth
CID 138974231
bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)
CID 139046317
[nhexpy]NTF2
CID 139113918
1-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfanyl-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)
CID 139132431
bis(1-dimethylphosphinothioyl-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)
CID 139141680
bis(dichloromethane);1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-dimethylsilyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)
CID 139185241
1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-sulfidophosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine;trifluoromethanesulfonate
CID 139186894

Frequently Asked Questions

What is the IUPAC name of bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate) (CID 139123672) is bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate) is CN(C)c1cc[n+]([P@]([P@@]([P@@](C)C(C)(C)C)C(C)(C)C)C(C)(C)C)cc1.CN(C)c1cc[n+]([P@]([P@@]([P@@](C)C(C)(C)C)C(C)(C)C)C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)?
The InChIKey is ZICNHIDBHYVPCB-SKXKNBBFSA-L. The full InChI is InChI=1S/2C20H40N2P3.2CHF3O3S/c2*1-18(2,3)23(12)25(20(7,8)9)24(19(4,5)6)22-15-13-17(14-16-22)21(10)11;2*2-1(3,4)8(5,6)7/h2*13-16H,1-12H3;2*(H,5,6,7)/q2*+1;;/p-2/t2*23-,24+,25+;;/m00../s1.
What are the key properties of bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate)?
bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate) has a molecular weight of 1101.09 g/mol, XLogP of 14.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[tert-butyl-[tert-butyl-[tert-butyl(methyl)phosphanyl]phosphanyl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139123672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).