2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile

C56H52N6 — CID 74010446

IUPAC2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C=Cc2ccc(N(c3ccccc3)c3ccc(NC(C)(C)C)cc3)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccccc2)c2ccc(NC(C)(C)C)cc2)cc1
InChIInChI=1S/C56H52N6/c1-55(2,3)59-46-26-34-52(35-27-46)61(48-14-10-8-11-15-48)50-30-20-41(21-31-50)18-24-43-39-54(58-7)44(38-45(43)40-57)25-19-42-22-32-51(33-23-42)62(49-16-12-9-13-17-49)53-36-28-47(29-37-53)60-56(4,5)6/h8-39,59-60H,1-6H3
InChIKeyKBHAPCSGAIXOCH-UHFFFAOYSA-N
MW809.07 g/mol
LogP15.81
Rot. Bonds12

About 2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile

2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile (PubChem CID 74010446) has the molecular formula C56H52N6 and a molecular weight of 809.07 g/mol. Its IUPAC name is 2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile.

Molecular Properties

Compound Name2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
PubChem CID74010446
Molecular FormulaC56H52N6
Molecular Weight809.07 g/mol
Exact Mass808.43
IUPAC Name2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C=Cc2ccc(N(c3ccccc3)c3ccc(NC(C)(C)C)cc3)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccccc2)c2ccc(NC(C)(C)C)cc2)cc1
InChIInChI=1S/C56H52N6/c1-55(2,3)59-46-26-34-52(35-27-46)61(48-14-10-8-11-15-48)50-30-20-41(21-31-50)18-24-43-39-54(58-7)44(38-45(43)40-57)25-19-42-22-32-51(33-23-42)62(49-16-12-9-13-17-49)53-36-28-47(29-37-53)60-56(4,5)6/h8-39,59-60H,1-6H3
InChIKeyKBHAPCSGAIXOCH-UHFFFAOYSA-N
XLogP15.81
TPSA58.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.07
LogP ≤ 515.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59055958
2,5-bis[2-[4-(N-[4-(diethylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59041388
4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 157105695
4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91009952
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 22973921
4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 22973944
2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 89337671
4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 74010438
5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 159867701
2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91118277
4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile
CID 74010439

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile?
The IUPAC name of 2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile (CID 74010446) is 2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile.
What is the SMILES notation for 2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile?
The canonical SMILES for 2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile is [C-]#[N+]c1cc(C=Cc2ccc(N(c3ccccc3)c3ccc(NC(C)(C)C)cc3)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccccc2)c2ccc(NC(C)(C)C)cc2)cc1.
What is the InChIKey of 2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile?
The InChIKey is KBHAPCSGAIXOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N6/c1-55(2,3)59-46-26-34-52(35-27-46)61(48-14-10-8-11-15-48)50-30-20-41(21-31-50)18-24-43-39-54(58-7)44(38-45(43)40-57)25-19-42-22-32-51(33-23-42)62(49-16-12-9-13-17-49)53-36-28-47(29-37-53)60-56(4,5)6/h8-39,59-60H,1-6H3.
What are the key properties of 2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile?
2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile has a molecular weight of 809.07 g/mol, XLogP of 15.81, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile is sourced from PubChem (CID 74010446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).