2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

C40H33N3O — CID 76646204

IUPAC2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C=Cc2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)OC(C(C)(C)C)=C1
InChIInChI=1S/C40H33N3O/c1-40(2,3)39-28-33(38(29-41)42-4)27-37(44-39)26-23-31-18-15-30(16-19-31)17-20-32-21-24-36(25-22-32)43(34-11-7-5-8-12-34)35-13-9-6-10-14-35/h5-28H,1-3H3
InChIKeyUJIPRFXPBSAXQG-UHFFFAOYSA-N
MW571.72 g/mol
LogP10.88
Rot. Bonds7

About 2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 76646204) has the molecular formula C40H33N3O and a molecular weight of 571.72 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID76646204
Molecular FormulaC40H33N3O
Molecular Weight571.72 g/mol
Exact Mass571.26
IUPAC Name2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C=Cc2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)OC(C(C)(C)C)=C1
InChIInChI=1S/C40H33N3O/c1-40(2,3)39-28-33(38(29-41)42-4)27-37(44-39)26-23-31-18-15-30(16-19-31)17-20-32-21-24-36(25-22-32)43(34-11-7-5-8-12-34)35-13-9-6-10-14-35/h5-28H,1-3H3
InChIKeyUJIPRFXPBSAXQG-UHFFFAOYSA-N
XLogP10.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile
CID 76646203
(2Z)-2-[2-tert-butyl-6-[(E)-2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 58596370
2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76826355
(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 20611692
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
(2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 59700489
(2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile
CID 20778341
(2E)-2-isocyano-2-[8-methyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]acetonitrile
CID 140728740
2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 102468803
4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline
CID 141207518
2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646179
2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane
CID 91435634

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (CID 76646204) is 2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(C=Cc2ccc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)OC(C(C)(C)C)=C1.
What is the InChIKey of 2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is UJIPRFXPBSAXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N3O/c1-40(2,3)39-28-33(38(29-41)42-4)27-37(44-39)26-23-31-18-15-30(16-19-31)17-20-32-21-24-36(25-22-32)43(34-11-7-5-8-12-34)35-13-9-6-10-14-35/h5-28H,1-3H3.
What are the key properties of 2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 571.72 g/mol, XLogP of 10.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 76646204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).