(2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile

C30H27N3O — CID 20611881

IUPAC(2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC2(C1)Cc1ccccc1C2
InChIInChI=1S/C30H27N3O/c1-32-28(20-31)26-16-27(34-30(19-26)17-24-6-2-3-7-25(24)18-30)11-10-21-14-22-8-4-12-33-13-5-9-23(15-21)29(22)33/h2-3,6-7,10-11,14-16H,4-5,8-9,12-13,17-19H2/b11-10+,28-26+
InChIKeyXYDUVZRMHXBXDP-WLCFXYKVSA-N
MW445.57 g/mol
LogP5.94
Rot. Bonds2

About (2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile (PubChem CID 20611881) has the molecular formula C30H27N3O and a molecular weight of 445.57 g/mol. Its IUPAC name is (2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile
PubChem CID20611881
Molecular FormulaC30H27N3O
Molecular Weight445.57 g/mol
Exact Mass445.22
IUPAC Name(2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC2(C1)Cc1ccccc1C2
InChIInChI=1S/C30H27N3O/c1-32-28(20-31)26-16-27(34-30(19-26)17-24-6-2-3-7-25(24)18-30)11-10-21-14-22-8-4-12-33-13-5-9-23(15-21)29(22)33/h2-3,6-7,10-11,14-16H,4-5,8-9,12-13,17-19H2/b11-10+,28-26+
InChIKeyXYDUVZRMHXBXDP-WLCFXYKVSA-N
XLogP5.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile (CID 20611881) is (2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC2(C1)Cc1ccccc1C2.
What is the InChIKey of (2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile?
The InChIKey is XYDUVZRMHXBXDP-WLCFXYKVSA-N. The full InChI is InChI=1S/C30H27N3O/c1-32-28(20-31)26-16-27(34-30(19-26)17-24-6-2-3-7-25(24)18-30)11-10-21-14-22-8-4-12-33-13-5-9-23(15-21)29(22)33/h2-3,6-7,10-11,14-16H,4-5,8-9,12-13,17-19H2/b11-10+,28-26+.
What are the key properties of (2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[6'-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile has a molecular weight of 445.57 g/mol, XLogP of 5.94, 2 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-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 20611881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).