3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile

C22H10Br2N4 — CID 71381944

IUPAC3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
SMILESN#CC(C#N)=CC(=C(C=C(C#N)C#N)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H10Br2N4/c23-19-5-1-17(2-6-19)21(9-15(11-25)12-26)22(10-16(13-27)14-28)18-3-7-20(24)8-4-18/h1-10H
InChIKeyZWIFRQYDWOLQTL-UHFFFAOYSA-N
MW490.16 g/mol
LogP6.07
Rot. Bonds4

About 3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile

3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile (PubChem CID 71381944) has the molecular formula C22H10Br2N4 and a molecular weight of 490.16 g/mol. Its IUPAC name is 3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile.

Molecular Properties

Compound Name3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
PubChem CID71381944
Molecular FormulaC22H10Br2N4
Molecular Weight490.16 g/mol
Exact Mass487.93
IUPAC Name3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
SMILESN#CC(C#N)=CC(=C(C=C(C#N)C#N)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H10Br2N4/c23-19-5-1-17(2-6-19)21(9-15(11-25)12-26)22(10-16(13-27)14-28)18-3-7-20(24)8-4-18/h1-10H
InChIKeyZWIFRQYDWOLQTL-UHFFFAOYSA-N
XLogP6.07
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.16
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile?
The IUPAC name of 3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile (CID 71381944) is 3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile.
What is the SMILES notation for 3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile?
The canonical SMILES for 3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile is N#CC(C#N)=CC(=C(C=C(C#N)C#N)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile?
The InChIKey is ZWIFRQYDWOLQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Br2N4/c23-19-5-1-17(2-6-19)21(9-15(11-25)12-26)22(10-16(13-27)14-28)18-3-7-20(24)8-4-18/h1-10H.
What are the key properties of 3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile?
3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile has a molecular weight of 490.16 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-bromophenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile is sourced from PubChem (CID 71381944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).