2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile

C48H30N4O2 — CID 89341929

IUPAC2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(/C=C/c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c(C#N)cc1/C=C/c1ccc2c(c1)Oc1ccccc1N2c1ccccc1
InChIInChI=1S/C48H30N4O2/c49-31-37-30-36(24-20-34-22-26-44-48(28-34)54-46-18-10-8-16-42(46)52(44)40-13-5-2-6-14-40)38(32-50)29-35(37)23-19-33-21-25-43-47(27-33)53-45-17-9-7-15-41(45)51(43)39-11-3-1-4-12-39/h1-30H/b23-19+,24-20+
InChIKeyBNFUWLNMCZYVEG-BLVCXSLXSA-N
MW694.79 g/mol
LogP12.92
Rot. Bonds6

About 2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile

2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile (PubChem CID 89341929) has the molecular formula C48H30N4O2 and a molecular weight of 694.79 g/mol. Its IUPAC name is 2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile
PubChem CID89341929
Molecular FormulaC48H30N4O2
Molecular Weight694.79 g/mol
Exact Mass694.24
IUPAC Name2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(/C=C/c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c(C#N)cc1/C=C/c1ccc2c(c1)Oc1ccccc1N2c1ccccc1
InChIInChI=1S/C48H30N4O2/c49-31-37-30-36(24-20-34-22-26-44-48(28-34)54-46-18-10-8-16-42(46)52(44)40-13-5-2-6-14-40)38(32-50)29-35(37)23-19-33-21-25-43-47(27-33)53-45-17-9-7-15-41(45)51(43)39-11-3-1-4-12-39/h1-30H/b23-19+,24-20+
InChIKeyBNFUWLNMCZYVEG-BLVCXSLXSA-N
XLogP12.92
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile (CID 89341929) is 2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile is N#Cc1cc(/C=C/c2ccc3c(c2)Oc2ccccc2N3c2ccccc2)c(C#N)cc1/C=C/c1ccc2c(c1)Oc1ccccc1N2c1ccccc1.
What is the InChIKey of 2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile?
The InChIKey is BNFUWLNMCZYVEG-BLVCXSLXSA-N. The full InChI is InChI=1S/C48H30N4O2/c49-31-37-30-36(24-20-34-22-26-44-48(28-34)54-46-18-10-8-16-42(46)52(44)40-13-5-2-6-14-40)38(32-50)29-35(37)23-19-33-21-25-43-47(27-33)53-45-17-9-7-15-41(45)51(43)39-11-3-1-4-12-39/h1-30H/b23-19+,24-20+.
What are the key properties of 2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile?
2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile has a molecular weight of 694.79 g/mol, XLogP of 12.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(E)-2-(10-phenylphenoxazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 89341929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).