(1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one

C27H20N2O — CID 155545175

IUPAC(1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one
SMILESO=C(/C=C/C=C/c1ccc2ccccc2n1)/C=C/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C27H20N2O/c30-25(13-5-3-11-23-19-17-21-9-1-7-15-26(21)28-23)14-6-4-12-24-20-18-22-10-2-8-16-27(22)29-24/h1-20H/b11-3+,12-4+,13-5+,14-6+
InChIKeyGJJBVYRXCPQZKM-JDWVPCQXSA-N
MW388.47 g/mol
LogP6.19
Rot. Bonds6

About (1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one

(1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one (PubChem CID 155545175) has the molecular formula C27H20N2O and a molecular weight of 388.47 g/mol. Its IUPAC name is (1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one.

Molecular Properties

Compound Name(1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one
PubChem CID155545175
Molecular FormulaC27H20N2O
Molecular Weight388.47 g/mol
Exact Mass388.16
IUPAC Name(1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one
SMILESO=C(/C=C/C=C/c1ccc2ccccc2n1)/C=C/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C27H20N2O/c30-25(13-5-3-11-23-19-17-21-9-1-7-15-26(21)28-23)14-6-4-12-24-20-18-22-10-2-8-16-27(22)29-24/h1-20H/b11-3+,12-4+,13-5+,14-6+
InChIKeyGJJBVYRXCPQZKM-JDWVPCQXSA-N
XLogP6.19
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 56.19
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-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one?
The IUPAC name of (1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one (CID 155545175) is (1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one.
What is the SMILES notation for (1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one?
The canonical SMILES for (1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one is O=C(/C=C/C=C/c1ccc2ccccc2n1)/C=C/C=C/c1ccc2ccccc2n1.
What is the InChIKey of (1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one?
The InChIKey is GJJBVYRXCPQZKM-JDWVPCQXSA-N. The full InChI is InChI=1S/C27H20N2O/c30-25(13-5-3-11-23-19-17-21-9-1-7-15-26(21)28-23)14-6-4-12-24-20-18-22-10-2-8-16-27(22)29-24/h1-20H/b11-3+,12-4+,13-5+,14-6+.
What are the key properties of (1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one?
(1E,3E,6E,8E)-1,9-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one has a molecular weight of 388.47 g/mol, XLogP of 6.19, 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-di(quinolin-2-yl)nona-1,3,6,8-tetraen-5-one is sourced from PubChem (CID 155545175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).