2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile

C66H46N4O2 — CID 89372318

IUPAC2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
SMILESCOc1ccc(N(c2ccc(C=Cc3ccc4c(C#N)c5cc(C=Cc6ccc(N(c7ccc(OC)cc7)c7cccc8ccccc78)cc6)ccc5c(C#N)c4c3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C66H46N4O2/c1-71-55-35-31-53(32-36-55)69(65-15-7-11-49-9-3-5-13-57(49)65)51-27-21-45(22-28-51)17-19-47-25-39-59-61(41-47)63(43-67)60-40-26-48(42-62(60)64(59)44-68)20-18-46-23-29-52(30-24-46)70(54-33-37-56(72-2)38-34-54)66-16-8-12-50-10-4-6-14-58(50)66/h3-42H,1-2H3
InChIKeyXMPYBJMAJYLGDQ-UHFFFAOYSA-N
MW927.12 g/mol
LogP17.34
Rot. Bonds12

About 2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile

2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile (PubChem CID 89372318) has the molecular formula C66H46N4O2 and a molecular weight of 927.12 g/mol. Its IUPAC name is 2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile.

Molecular Properties

Compound Name2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
PubChem CID89372318
Molecular FormulaC66H46N4O2
Molecular Weight927.12 g/mol
Exact Mass926.36
IUPAC Name2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
SMILESCOc1ccc(N(c2ccc(C=Cc3ccc4c(C#N)c5cc(C=Cc6ccc(N(c7ccc(OC)cc7)c7cccc8ccccc78)cc6)ccc5c(C#N)c4c3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C66H46N4O2/c1-71-55-35-31-53(32-36-55)69(65-15-7-11-49-9-3-5-13-57(49)65)51-27-21-45(22-28-51)17-19-47-25-39-59-61(41-47)63(43-67)60-40-26-48(42-62(60)64(59)44-68)20-18-46-23-29-52(30-24-46)70(54-33-37-56(72-2)38-34-54)66-16-8-12-50-10-4-6-14-58(50)66/h3-42H,1-2H3
InChIKeyXMPYBJMAJYLGDQ-UHFFFAOYSA-N
XLogP17.34
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.12
LogP ≤ 517.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 23576500
10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 20801884
4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 74010438
3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile
CID 58389753
1-N,3-N,5-N-tris(4-methoxyphenyl)-1-N,3-N,5-N-trinaphthalen-1-ylbenzene-1,3,5-triamine
CID 59907395
7-[(E)-2-[7-[(E)-2-[7-(4-methoxy-N-naphthalen-1-ylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-N-(4-methoxyphenyl)-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 59246492
2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile
CID 11297254
7-tert-butyl-10-isocyano-2-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9-carbonitrile;3-tert-butyl-6-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
CID 158580112
2,6-bis[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372299
2-(diethoxyphosphorylmethyl)anthracene-9,10-dicarbonitrile;10-isocyano-3-[2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile;4-(N-naphthalen-1-ylanilino)benzaldehyde
CID 160717897

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile?
The IUPAC name of 2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile (CID 89372318) is 2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile.
What is the SMILES notation for 2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile?
The canonical SMILES for 2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile is COc1ccc(N(c2ccc(C=Cc3ccc4c(C#N)c5cc(C=Cc6ccc(N(c7ccc(OC)cc7)c7cccc8ccccc78)cc6)ccc5c(C#N)c4c3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of 2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile?
The InChIKey is XMPYBJMAJYLGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N4O2/c1-71-55-35-31-53(32-36-55)69(65-15-7-11-49-9-3-5-13-57(49)65)51-27-21-45(22-28-51)17-19-47-25-39-59-61(41-47)63(43-67)60-40-26-48(42-62(60)64(59)44-68)20-18-46-23-29-52(30-24-46)70(54-33-37-56(72-2)38-34-54)66-16-8-12-50-10-4-6-14-58(50)66/h3-42H,1-2H3.
What are the key properties of 2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile?
2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile has a molecular weight of 927.12 g/mol, XLogP of 17.34, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile is sourced from PubChem (CID 89372318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).