2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane

C42H38N4O — CID 91435634

IUPAC2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane
SMILESCC.CC.[C-]#[N+]C(C#N)=C1C=C(/C=C/c2ccc3c(c2)c2ccccc2n3C)OC(/C=C/c2ccc3c(c2)c2ccccc2n3C)=C1
InChIInChI=1S/C38H26N4O.2C2H6/c1-40-34(24-39)27-22-28(16-12-25-14-18-37-32(20-25)30-8-4-6-10-35(30)41(37)2)43-29(23-27)17-13-26-15-19-38-33(21-26)31-9-5-7-11-36(31)42(38)3;2*1-2/h4-23H,2-3H3;2*1-2H3/b16-12+,17-13+;;
InChIKeyMONYDVJSZCBPLO-AZMAMVBESA-N
MW614.79 g/mol
LogP11.25
Rot. Bonds4

About 2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane

2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane (PubChem CID 91435634) has the molecular formula C42H38N4O and a molecular weight of 614.79 g/mol. Its IUPAC name is 2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane.

Molecular Properties

Compound Name2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane
PubChem CID91435634
Molecular FormulaC42H38N4O
Molecular Weight614.79 g/mol
Exact Mass614.30
IUPAC Name2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane
SMILESCC.CC.[C-]#[N+]C(C#N)=C1C=C(/C=C/c2ccc3c(c2)c2ccccc2n3C)OC(/C=C/c2ccc3c(c2)c2ccccc2n3C)=C1
InChIInChI=1S/C38H26N4O.2C2H6/c1-40-34(24-39)27-22-28(16-12-25-14-18-37-32(20-25)30-8-4-6-10-35(30)41(37)2)43-29(23-27)17-13-26-15-19-38-33(21-26)31-9-5-7-11-36(31)42(38)3;2*1-2/h4-23H,2-3H3;2*1-2H3/b16-12+,17-13+;;
InChIKeyMONYDVJSZCBPLO-AZMAMVBESA-N
XLogP11.25
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 511.25
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

(2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 59700489
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
2-[2-[(E)-2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 89279316
(2E)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile
CID 59918809
(2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
CID 20611683
(2E)-2-[2-[(E)-2-[7-(dimethylamino)-2-oxochromen-3-yl]ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 59911660
(2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile
CID 20778341
2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 87508126
(E)-3-(9-methylcarbazol-3-yl)prop-2-enal
CID 101182473
(2Z)-2-isocyano-2-[2-propan-2-yl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]acetonitrile
CID 59687697
(2Z)-2-isocyano-2-[2-[(E)-2-(6-methoxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]pyran-4-ylidene]acetonitrile
CID 59700494
3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile
CID 23385437

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane?
The IUPAC name of 2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane (CID 91435634) is 2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane.
What is the SMILES notation for 2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane?
The canonical SMILES for 2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane is CC.CC.[C-]#[N+]C(C#N)=C1C=C(/C=C/c2ccc3c(c2)c2ccccc2n3C)OC(/C=C/c2ccc3c(c2)c2ccccc2n3C)=C1.
What is the InChIKey of 2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane?
The InChIKey is MONYDVJSZCBPLO-AZMAMVBESA-N. The full InChI is InChI=1S/C38H26N4O.2C2H6/c1-40-34(24-39)27-22-28(16-12-25-14-18-37-32(20-25)30-8-4-6-10-35(30)41(37)2)43-29(23-27)17-13-26-15-19-38-33(21-26)31-9-5-7-11-36(31)42(38)3;2*1-2/h4-23H,2-3H3;2*1-2H3/b16-12+,17-13+;;.
What are the key properties of 2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane?
2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane has a molecular weight of 614.79 g/mol, XLogP of 11.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;ethane is sourced from PubChem (CID 91435634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).