2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile

C54H40N4O2 — CID 11297254

IUPAC2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile
SMILESCOc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc4c(C#N)c(/C=C/c5ccc(N(c6ccccc6)c6ccc(OC)cc6)cc5)ccc4c3C#N)cc2)cc1
InChIInChI=1S/C54H40N4O2/c1-59-49-31-27-47(28-32-49)57(43-9-5-3-6-10-43)45-23-15-39(16-24-45)13-19-41-21-35-52-51(53(41)37-55)36-22-42(54(52)38-56)20-14-40-17-25-46(26-18-40)58(44-11-7-4-8-12-44)48-29-33-50(60-2)34-30-48/h3-36H,1-2H3/b19-13+,20-14+
InChIKeyVMVVUCDMRGRWPZ-IWGRKNQJSA-N
MW776.94 g/mol
LogP13.88
Rot. Bonds12

About 2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile

2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile (PubChem CID 11297254) has the molecular formula C54H40N4O2 and a molecular weight of 776.94 g/mol. Its IUPAC name is 2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile
PubChem CID11297254
Molecular FormulaC54H40N4O2
Molecular Weight776.94 g/mol
Exact Mass776.32
IUPAC Name2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile
SMILESCOc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc4c(C#N)c(/C=C/c5ccc(N(c6ccccc6)c6ccc(OC)cc6)cc5)ccc4c3C#N)cc2)cc1
InChIInChI=1S/C54H40N4O2/c1-59-49-31-27-47(28-32-49)57(43-9-5-3-6-10-43)45-23-15-39(16-24-45)13-19-41-21-35-52-51(53(41)37-55)36-22-42(54(52)38-56)20-14-40-17-25-46(26-18-40)58(44-11-7-4-8-12-44)48-29-33-50(60-2)34-30-48/h3-36H,1-2H3/b19-13+,20-14+
InChIKeyVMVVUCDMRGRWPZ-IWGRKNQJSA-N
XLogP13.88
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 513.88
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 2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile?
The IUPAC name of 2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile (CID 11297254) is 2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile.
What is the SMILES notation for 2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile?
The canonical SMILES for 2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile is COc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc4c(C#N)c(/C=C/c5ccc(N(c6ccccc6)c6ccc(OC)cc6)cc5)ccc4c3C#N)cc2)cc1.
What is the InChIKey of 2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile?
The InChIKey is VMVVUCDMRGRWPZ-IWGRKNQJSA-N. The full InChI is InChI=1S/C54H40N4O2/c1-59-49-31-27-47(28-32-49)57(43-9-5-3-6-10-43)45-23-15-39(16-24-45)13-19-41-21-35-52-51(53(41)37-55)36-22-42(54(52)38-56)20-14-40-17-25-46(26-18-40)58(44-11-7-4-8-12-44)48-29-33-50(60-2)34-30-48/h3-36H,1-2H3/b19-13+,20-14+.
What are the key properties of 2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile?
2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile has a molecular weight of 776.94 g/mol, XLogP of 13.88, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile is sourced from PubChem (CID 11297254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).