(1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one

C27H20N2O — CID 132601743

IUPAC(1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one
SMILESO=C(/C=C/C=C/c1ccnc2ccccc12)/C=C/C=C/c1ccnc2ccccc12
InChIInChI=1S/C27H20N2O/c30-23(11-3-1-9-21-17-19-28-26-15-7-5-13-24(21)26)12-4-2-10-22-18-20-29-27-16-8-6-14-25(22)27/h1-20H/b9-1+,10-2+,11-3+,12-4+
InChIKeyMTRYIFAVCVZFHI-OCWUVSDQSA-N
MW388.47 g/mol
LogP6.19
Rot. Bonds6

About (1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one

(1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one (PubChem CID 132601743) 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-4-yl)nona-1,3,6,8-tetraen-5-one.

Molecular Properties

Compound Name(1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one
PubChem CID132601743
Molecular FormulaC27H20N2O
Molecular Weight388.47 g/mol
Exact Mass388.16
IUPAC Name(1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one
SMILESO=C(/C=C/C=C/c1ccnc2ccccc12)/C=C/C=C/c1ccnc2ccccc12
InChIInChI=1S/C27H20N2O/c30-23(11-3-1-9-21-17-19-28-26-15-7-5-13-24(21)26)12-4-2-10-22-18-20-29-27-16-8-6-14-25(22)27/h1-20H/b9-1+,10-2+,11-3+,12-4+
InChIKeyMTRYIFAVCVZFHI-OCWUVSDQSA-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-4-yl)nona-1,3,6,8-tetraen-5-one?
The IUPAC name of (1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one (CID 132601743) is (1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one.
What is the SMILES notation for (1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one?
The canonical SMILES for (1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one is O=C(/C=C/C=C/c1ccnc2ccccc12)/C=C/C=C/c1ccnc2ccccc12.
What is the InChIKey of (1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one?
The InChIKey is MTRYIFAVCVZFHI-OCWUVSDQSA-N. The full InChI is InChI=1S/C27H20N2O/c30-23(11-3-1-9-21-17-19-28-26-15-7-5-13-24(21)26)12-4-2-10-22-18-20-29-27-16-8-6-14-25(22)27/h1-20H/b9-1+,10-2+,11-3+,12-4+.
What are the key properties of (1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one?
(1E,3E,6E,8E)-1,9-di(quinolin-4-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-4-yl)nona-1,3,6,8-tetraen-5-one is sourced from PubChem (CID 132601743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).