(1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one

C21H14F6N2O — CID 155556750

IUPAC(1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one
SMILESO=C(/C=C/C=C/c1ccc(C(F)(F)F)nc1)/C=C/C=C/c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H14F6N2O/c22-20(23,24)18-11-9-15(13-28-18)5-1-3-7-17(30)8-4-2-6-16-10-12-19(29-14-16)21(25,26)27/h1-14H/b5-1+,6-2+,7-3+,8-4+
InChIKeyGEOCTVXWXVLISV-VYUKIJHXSA-N
MW424.34 g/mol
LogP5.92
Rot. Bonds6

About (1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one

(1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one (PubChem CID 155556750) has the molecular formula C21H14F6N2O and a molecular weight of 424.34 g/mol. Its IUPAC name is (1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one.

Molecular Properties

Compound Name(1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one
PubChem CID155556750
Molecular FormulaC21H14F6N2O
Molecular Weight424.34 g/mol
Exact Mass424.10
IUPAC Name(1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one
SMILESO=C(/C=C/C=C/c1ccc(C(F)(F)F)nc1)/C=C/C=C/c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H14F6N2O/c22-20(23,24)18-11-9-15(13-28-18)5-1-3-7-17(30)8-4-2-6-16-10-12-19(29-14-16)21(25,26)27/h1-14H/b5-1+,6-2+,7-3+,8-4+
InChIKeyGEOCTVXWXVLISV-VYUKIJHXSA-N
XLogP5.92
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.34
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one?
The IUPAC name of (1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one (CID 155556750) is (1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one.
What is the SMILES notation for (1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one?
The canonical SMILES for (1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one is O=C(/C=C/C=C/c1ccc(C(F)(F)F)nc1)/C=C/C=C/c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one?
The InChIKey is GEOCTVXWXVLISV-VYUKIJHXSA-N. The full InChI is InChI=1S/C21H14F6N2O/c22-20(23,24)18-11-9-15(13-28-18)5-1-3-7-17(30)8-4-2-6-16-10-12-19(29-14-16)21(25,26)27/h1-14H/b5-1+,6-2+,7-3+,8-4+.
What are the key properties of (1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one?
(1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one has a molecular weight of 424.34 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one is sourced from PubChem (CID 155556750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).