2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile

C63H43N3 — CID 23576500

IUPAC2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
SMILESN#Cc1c2ccc(/C=C/c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2cc2ccc(/C=C/c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc12
InChIInChI=1S/C63H43N3/c64-44-61-57-40-34-47(27-25-45-30-36-55(37-31-45)65(53-17-3-1-4-18-53)62-23-11-15-49-13-7-9-21-58(49)62)41-52(57)43-51-35-29-48(42-60(51)61)28-26-46-32-38-56(39-33-46)66(54-19-5-2-6-20-54)63-24-12-16-50-14-8-10-22-59(50)63/h1-43H/b27-25+,28-26+
InChIKeyXCJRRCYRTQBTTN-NBHCHVEOSA-N
MW842.06 g/mol
LogP17.45
Rot. Bonds10

About 2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile

2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile (PubChem CID 23576500) has the molecular formula C63H43N3 and a molecular weight of 842.06 g/mol. Its IUPAC name is 2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile.

Molecular Properties

Compound Name2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
PubChem CID23576500
Molecular FormulaC63H43N3
Molecular Weight842.06 g/mol
Exact Mass841.35
IUPAC Name2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
SMILESN#Cc1c2ccc(/C=C/c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2cc2ccc(/C=C/c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc12
InChIInChI=1S/C63H43N3/c64-44-61-57-40-34-47(27-25-45-30-36-55(37-31-45)65(53-17-3-1-4-18-53)62-23-11-15-49-13-7-9-21-58(49)62)41-52(57)43-51-35-29-48(42-60(51)61)28-26-46-32-38-56(39-33-46)66(54-19-5-2-6-20-54)63-24-12-16-50-14-8-10-22-59(50)63/h1-43H/b27-25+,28-26+
InChIKeyXCJRRCYRTQBTTN-NBHCHVEOSA-N
XLogP17.45
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.06
LogP ≤ 517.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 23576507
2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 18338876
2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372318
N-naphthalen-1-yl-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-N-phenylnaphthalen-2-amine
CID 59270592
N-naphthalen-1-yl-6-[(E)-2-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]ethenyl]-N-phenylnaphthalen-2-amine
CID 58870889
10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 20801884
N-[4-[(E)-2-anthracen-2-ylethenyl]phenyl]-N-naphthalen-1-ylnaphthalen-1-amine
CID 20801917
3-[2-[4-(diethylamino)phenyl]ethenyl]anthracene-9-carbonitrile;3-[2-[4-(dinaphthalen-1-ylamino)phenyl]ethenyl]anthracene-9-carbonitrile;3-[2-[4-[N-naphthalen-1-yl-4-(trifluoromethyl)anilino]phenyl]ethenyl]anthracene-9-carbonitrile;3-[2-[4-[N-(5,6,7,8-tetrahydronaphthalen-1-yl)anilino]phenyl]ethenyl]anthracene-9-carbonitrile
CID 159205136
2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 58635022
N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 143438529
3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile
CID 58389753
10-methyl-3-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 89242594

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile?
The IUPAC name of 2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile (CID 23576500) is 2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile.
What is the SMILES notation for 2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile?
The canonical SMILES for 2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile is N#Cc1c2ccc(/C=C/c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2cc2ccc(/C=C/c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc12.
What is the InChIKey of 2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile?
The InChIKey is XCJRRCYRTQBTTN-NBHCHVEOSA-N. The full InChI is InChI=1S/C63H43N3/c64-44-61-57-40-34-47(27-25-45-30-36-55(37-31-45)65(53-17-3-1-4-18-53)62-23-11-15-49-13-7-9-21-58(49)62)41-52(57)43-51-35-29-48(42-60(51)61)28-26-46-32-38-56(39-33-46)66(54-19-5-2-6-20-54)63-24-12-16-50-14-8-10-22-59(50)63/h1-43H/b27-25+,28-26+.
What are the key properties of 2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile?
2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile has a molecular weight of 842.06 g/mol, XLogP of 17.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile is sourced from PubChem (CID 23576500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).