1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine)

C23H30F6N6O3P6 — CID 91009904

IUPAC1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine)
SMILESCCCCCCOC.COc1cccc(C(F)(F)F)c1.COc1cccc(C(F)(F)F)c1.n1pnpnp1.n1pnpnp1
InChIInChI=1S/2C8H7F3O.C7H16O.2N3P3/c2*1-12-7-4-2-3-6(5-7)8(9,10)11;1-3-4-5-6-7-8-2;2*1-4-2-6-3-5-1/h2*2-5H,1H3;3-7H2,1-2H3;;
InChIKeyCMPIYLVLCMCONM-UHFFFAOYSA-N
MW738.36 g/mol
LogP10.86
Rot. Bonds7

About 1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine)

1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine) (PubChem CID 91009904) has the molecular formula C23H30F6N6O3P6 and a molecular weight of 738.36 g/mol. Its IUPAC name is 1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine).

Molecular Properties

Compound Name1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine)
PubChem CID91009904
Molecular FormulaC23H30F6N6O3P6
Molecular Weight738.36 g/mol
Exact Mass738.07
IUPAC Name1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine)
SMILESCCCCCCOC.COc1cccc(C(F)(F)F)c1.COc1cccc(C(F)(F)F)c1.n1pnpnp1.n1pnpnp1
InChIInChI=1S/2C8H7F3O.C7H16O.2N3P3/c2*1-12-7-4-2-3-6(5-7)8(9,10)11;1-3-4-5-6-7-8-2;2*1-4-2-6-3-5-1/h2*2-5H,1H3;3-7H2,1-2H3;;
InChIKeyCMPIYLVLCMCONM-UHFFFAOYSA-N
XLogP10.86
TPSA105.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.36
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-(5-methoxypentoxy)benzene
CID 71001678
2-(3-methoxyphenyl)hexan-2-amine
CID 62620704
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methoxybenzene
CID 91442545
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
3-pentoxy-5-(trifluoromethyl)aniline
CID 82995842
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
N-[2-(3-butoxyphenyl)-2,2-difluoroethyl]-3-methoxypropan-1-amine
CID 141357807
1-butyl-3-methoxy-5-(trifluoromethyl)benzene
CID 123460618
N-hexyl-3-methoxyaniline
CID 15500485

Frequently Asked Questions

What is the IUPAC name of 1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine)?
The IUPAC name of 1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine) (CID 91009904) is 1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine).
What is the SMILES notation for 1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine)?
The canonical SMILES for 1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine) is CCCCCCOC.COc1cccc(C(F)(F)F)c1.COc1cccc(C(F)(F)F)c1.n1pnpnp1.n1pnpnp1.
What is the InChIKey of 1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine)?
The InChIKey is CMPIYLVLCMCONM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7F3O.C7H16O.2N3P3/c2*1-12-7-4-2-3-6(5-7)8(9,10)11;1-3-4-5-6-7-8-2;2*1-4-2-6-3-5-1/h2*2-5H,1H3;3-7H2,1-2H3;;.
What are the key properties of 1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine)?
1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine) has a molecular weight of 738.36 g/mol, XLogP of 10.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyhexane;bis(1-methoxy-3-(trifluoromethyl)benzene);bis(1,3,5,2,4,6-triazatriphosphinine) is sourced from PubChem (CID 91009904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).