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

C65H47N3O2 — CID 23576507

IUPAC2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
SMILESCOc1ccc(N(c2ccc(/C=C/c3ccc4c(C#N)c5cc(/C=C/c6ccc(N(c7ccc(OC)cc7)c7cccc8ccccc78)cc6)ccc5cc4c3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C65H47N3O2/c1-69-57-36-32-55(33-37-57)67(64-15-7-11-49-9-3-5-13-60(49)64)53-28-22-45(23-29-53)17-19-47-26-40-59-52(41-47)43-51-27-21-48(42-62(51)63(59)44-66)20-18-46-24-30-54(31-25-46)68(56-34-38-58(70-2)39-35-56)65-16-8-12-50-10-4-6-14-61(50)65/h3-43H,1-2H3/b19-17+,20-18+
InChIKeyNQPWMCIEBRCRKN-XPWSMXQVSA-N
MW902.11 g/mol
LogP17.47
Rot. Bonds12

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

2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile (PubChem CID 23576507) has the molecular formula C65H47N3O2 and a molecular weight of 902.11 g/mol. Its IUPAC name is 2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile.

Molecular Properties

Compound Name2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
PubChem CID23576507
Molecular FormulaC65H47N3O2
Molecular Weight902.11 g/mol
Exact Mass901.37
IUPAC Name2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
SMILESCOc1ccc(N(c2ccc(/C=C/c3ccc4c(C#N)c5cc(/C=C/c6ccc(N(c7ccc(OC)cc7)c7cccc8ccccc78)cc6)ccc5cc4c3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C65H47N3O2/c1-69-57-36-32-55(33-37-57)67(64-15-7-11-49-9-3-5-13-60(49)64)53-28-22-45(23-29-53)17-19-47-26-40-59-52(41-47)43-51-27-21-48(42-62(51)63(59)44-66)20-18-46-24-30-54(31-25-46)68(56-34-38-58(70-2)39-35-56)65-16-8-12-50-10-4-6-14-61(50)65/h3-43H,1-2H3/b19-17+,20-18+
InChIKeyNQPWMCIEBRCRKN-XPWSMXQVSA-N
XLogP17.47
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.11
LogP ≤ 517.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 23576500
2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372318
2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 18338876
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
4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 74010438
N-naphthalen-1-yl-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-N-phenylnaphthalen-2-amine
CID 59270592
2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 58635022
N-naphthalen-1-yl-6-[(E)-2-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]ethenyl]-N-phenylnaphthalen-2-amine
CID 58870889
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
3-[2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]-6-(2-methylpropyl)phenanthrene-9,10-dicarbonitrile
CID 58389753

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile?
The IUPAC name of 2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile (CID 23576507) is 2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile.
What is the SMILES notation for 2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile?
The canonical SMILES for 2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile is COc1ccc(N(c2ccc(/C=C/c3ccc4c(C#N)c5cc(/C=C/c6ccc(N(c7ccc(OC)cc7)c7cccc8ccccc78)cc6)ccc5cc4c3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of 2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile?
The InChIKey is NQPWMCIEBRCRKN-XPWSMXQVSA-N. The full InChI is InChI=1S/C65H47N3O2/c1-69-57-36-32-55(33-37-57)67(64-15-7-11-49-9-3-5-13-60(49)64)53-28-22-45(23-29-53)17-19-47-26-40-59-52(41-47)43-51-27-21-48(42-62(51)63(59)44-66)20-18-46-24-30-54(31-25-46)68(56-34-38-58(70-2)39-35-56)65-16-8-12-50-10-4-6-14-61(50)65/h3-43H,1-2H3/b19-17+,20-18+.
What are the key properties of 2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile?
2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile has a molecular weight of 902.11 g/mol, XLogP of 17.47, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile is sourced from PubChem (CID 23576507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).