1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene

C40H42F6O6S2 — CID 102067146

IUPAC1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene
SMILESCCCCCCOc1c(/C=C(/c2ccccc2)S(=O)(=O)C(F)(F)F)ccc2c(OCCCCCC)c(/C=C(/c3ccccc3)S(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C40H42F6O6S2/c1-3-5-7-15-25-51-37-31(27-35(29-17-11-9-12-18-29)53(47,48)39(41,42)43)21-24-34-33(37)23-22-32(38(34)52-26-16-8-6-4-2)28-36(30-19-13-10-14-20-30)54(49,50)40(44,45)46/h9-14,17-24,27-28H,3-8,15-16,25-26H2,1-2H3/b35-27-,36-28-
InChIKeyAZQANIIRTWATBQ-FWQLXOFSSA-N
MW796.89 g/mol
LogP11.62
Rot. Bonds18

About 1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene

1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene (PubChem CID 102067146) has the molecular formula C40H42F6O6S2 and a molecular weight of 796.89 g/mol. Its IUPAC name is 1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene.

Molecular Properties

Compound Name1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene
PubChem CID102067146
Molecular FormulaC40H42F6O6S2
Molecular Weight796.89 g/mol
Exact Mass796.23
IUPAC Name1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene
SMILESCCCCCCOc1c(/C=C(/c2ccccc2)S(=O)(=O)C(F)(F)F)ccc2c(OCCCCCC)c(/C=C(/c3ccccc3)S(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C40H42F6O6S2/c1-3-5-7-15-25-51-37-31(27-35(29-17-11-9-12-18-29)53(47,48)39(41,42)43)21-24-34-33(37)23-22-32(38(34)52-26-16-8-6-4-2)28-36(30-19-13-10-14-20-30)54(49,50)40(44,45)46/h9-14,17-24,27-28H,3-8,15-16,25-26H2,1-2H3/b35-27-,36-28-
InChIKeyAZQANIIRTWATBQ-FWQLXOFSSA-N
XLogP11.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.89
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,5-diheptoxynaphthalene-2,6-dicarbaldehyde
CID 102384866
9,10-dioctoxyanthracene
CID 21304201
[(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
CID 164755732
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
benzoic acid;1-pentoxypentane
CID 70815519
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid
CID 162622791
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
azane;pentoxybenzene;sulfuric acid
CID 173020031
hexyl benzoate
CID 23235

Frequently Asked Questions

What is the IUPAC name of 1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene?
The IUPAC name of 1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene (CID 102067146) is 1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene.
What is the SMILES notation for 1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene?
The canonical SMILES for 1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene is CCCCCCOc1c(/C=C(/c2ccccc2)S(=O)(=O)C(F)(F)F)ccc2c(OCCCCCC)c(/C=C(/c3ccccc3)S(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of 1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene?
The InChIKey is AZQANIIRTWATBQ-FWQLXOFSSA-N. The full InChI is InChI=1S/C40H42F6O6S2/c1-3-5-7-15-25-51-37-31(27-35(29-17-11-9-12-18-29)53(47,48)39(41,42)43)21-24-34-33(37)23-22-32(38(34)52-26-16-8-6-4-2)28-36(30-19-13-10-14-20-30)54(49,50)40(44,45)46/h9-14,17-24,27-28H,3-8,15-16,25-26H2,1-2H3/b35-27-,36-28-.
What are the key properties of 1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene?
1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene has a molecular weight of 796.89 g/mol, XLogP of 11.62, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihexoxy-2,6-bis[(Z)-2-phenyl-2-(trifluoromethylsulfonyl)ethenyl]naphthalene is sourced from PubChem (CID 102067146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).