(2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile

C28H19N3O — CID 20611683

IUPAC(2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(-n3c4ccccc4c4ccccc43)cc2)OCC1
InChIInChI=1S/C28H19N3O/c1-30-26(19-29)21-16-17-32-23(18-21)15-12-20-10-13-22(14-11-20)31-27-8-4-2-6-24(27)25-7-3-5-9-28(25)31/h2-15,18H,16-17H2/b15-12+,26-21-
InChIKeyWTZZQKXMCRVLQU-RHFHVMOKSA-N
MW413.48 g/mol
LogP6.80
Rot. Bonds3

About (2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 20611683) has the molecular formula C28H19N3O and a molecular weight of 413.48 g/mol. Its IUPAC name is (2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID20611683
Molecular FormulaC28H19N3O
Molecular Weight413.48 g/mol
Exact Mass413.15
IUPAC Name(2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(-n3c4ccccc4c4ccccc43)cc2)OCC1
InChIInChI=1S/C28H19N3O/c1-30-26(19-29)21-16-17-32-23(18-21)15-12-20-10-13-22(14-11-20)31-27-8-4-2-6-24(27)25-7-3-5-9-28(25)31/h2-15,18H,16-17H2/b15-12+,26-21-
InChIKeyWTZZQKXMCRVLQU-RHFHVMOKSA-N
XLogP6.80
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 56.80
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'}

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Related Compounds

(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 20611692
(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 20611786
2-[6-[2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
CID 72518748
(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-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
CID 20611707
2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane
CID 91435634
2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 87508126
10-[4-[2-[4-[2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]acridin-9-one
CID 91612597
(2Z)-2-isocyano-2-[7-[(E)-2-(1-phenyl-2,3-dihydroindol-5-yl)ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile
CID 20611861
9-[4-[(E)-prop-1-enyl]phenyl]carbazole
CID 58370912
2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile
CID 122397908
(2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid
CID 89435873

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile (CID 20611683) is (2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(-n3c4ccccc4c4ccccc43)cc2)OCC1.
What is the InChIKey of (2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is WTZZQKXMCRVLQU-RHFHVMOKSA-N. The full InChI is InChI=1S/C28H19N3O/c1-30-26(19-29)21-16-17-32-23(18-21)15-12-20-10-13-22(14-11-20)31-27-8-4-2-6-24(27)25-7-3-5-9-28(25)31/h2-15,18H,16-17H2/b15-12+,26-21-.
What are the key properties of (2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 413.48 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 20611683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).