(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile

C24H16N4O2 — CID 102136285

IUPAC(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
SMILESCOc1ccc(C(/C=C/C(=C(C#N)C#N)c2ccc(OC)cc2)=C(C#N)C#N)cc1
InChIInChI=1S/C24H16N4O2/c1-29-21-7-3-17(4-8-21)23(19(13-25)14-26)11-12-24(20(15-27)16-28)18-5-9-22(30-2)10-6-18/h3-12H,1-2H3/b12-11+
InChIKeyOESOMMRKNABXDI-VAWYXSNFSA-N
MW392.42 g/mol
LogP4.56
Rot. Bonds6

About (3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile

(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile (PubChem CID 102136285) has the molecular formula C24H16N4O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is (3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile.

Molecular Properties

Compound Name(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
PubChem CID102136285
Molecular FormulaC24H16N4O2
Molecular Weight392.42 g/mol
Exact Mass392.13
IUPAC Name(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
SMILESCOc1ccc(C(/C=C/C(=C(C#N)C#N)c2ccc(OC)cc2)=C(C#N)C#N)cc1
InChIInChI=1S/C24H16N4O2/c1-29-21-7-3-17(4-8-21)23(19(13-25)14-26)11-12-24(20(15-27)16-28)18-5-9-22(30-2)10-6-18/h3-12H,1-2H3/b12-11+
InChIKeyOESOMMRKNABXDI-VAWYXSNFSA-N
XLogP4.56
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile
CID 6075453
2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
CID 2724612
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile
CID 6425282
2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
CID 82309101
(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 22302618
2-[(E)-1-(4-methoxyphenyl)pent-1-en-3-ylidene]propanedinitrile
CID 139080239
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
2,3,3-tris(4-methoxyphenyl)prop-2-enal
CID 13400445
(Z)-2-(4-methoxyphenyl)-4-methylhex-2-enenitrile
CID 129095571
dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate
CID 11347952

Frequently Asked Questions

What is the IUPAC name of (3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile?
The IUPAC name of (3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile (CID 102136285) is (3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile.
What is the SMILES notation for (3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile?
The canonical SMILES for (3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile is COc1ccc(C(/C=C/C(=C(C#N)C#N)c2ccc(OC)cc2)=C(C#N)C#N)cc1.
What is the InChIKey of (3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile?
The InChIKey is OESOMMRKNABXDI-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H16N4O2/c1-29-21-7-3-17(4-8-21)23(19(13-25)14-26)11-12-24(20(15-27)16-28)18-5-9-22(30-2)10-6-18/h3-12H,1-2H3/b12-11+.
What are the key properties of (3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile?
(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile has a molecular weight of 392.42 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile is sourced from PubChem (CID 102136285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).