2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

C36H29N3OS — CID 76826355

IUPAC2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C=Cc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)OC(C(C)(C)C)=C1
InChIInChI=1S/C36H29N3OS/c1-36(2,3)35-24-27(33(25-37)38-4)23-31(40-35)19-20-32-21-22-34(41-32)26-15-17-30(18-16-26)39(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-24H,1-3H3
InChIKeyKOHLNWGRTWCRCF-UHFFFAOYSA-N
MW551.72 g/mol
LogP10.44
Rot. Bonds6

About 2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 76826355) has the molecular formula C36H29N3OS and a molecular weight of 551.72 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID76826355
Molecular FormulaC36H29N3OS
Molecular Weight551.72 g/mol
Exact Mass551.20
IUPAC Name2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C=Cc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)OC(C(C)(C)C)=C1
InChIInChI=1S/C36H29N3OS/c1-36(2,3)35-24-27(33(25-37)38-4)23-31(40-35)19-20-32-21-22-34(41-32)26-15-17-30(18-16-26)39(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-24H,1-3H3
InChIKeyKOHLNWGRTWCRCF-UHFFFAOYSA-N
XLogP10.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
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
2-[2-tert-butyl-6-[3-(1-ethylquinolin-2-ylidene)prop-1-enyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646179
2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102205328
(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 59685468
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 59700489
(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 20611692
(2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile
CID 20778341
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
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-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (CID 76826355) is 2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(C=Cc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)OC(C(C)(C)C)=C1.
What is the InChIKey of 2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is KOHLNWGRTWCRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3OS/c1-36(2,3)35-24-27(33(25-37)38-4)23-31(40-35)19-20-32-21-22-34(41-32)26-15-17-30(18-16-26)39(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-24H,1-3H3.
What are the key properties of 2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 551.72 g/mol, XLogP of 10.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-[2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 76826355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).