2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile

C36H34N4O — CID 19094839

IUPAC2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1
InChIInChI=1S/C36H34N4O/c37-23-32(24-38)31-21-33(11-9-25-17-27-5-1-13-39-14-2-6-28(18-25)35(27)39)41-34(22-31)12-10-26-19-29-7-3-15-40-16-4-8-30(20-26)36(29)40/h9-12,17-22H,1-8,13-16H2/b11-9+,12-10+
InChIKeyKXZVJQFJLQOPAT-WGDLNXRISA-N
MW538.70 g/mol
LogP6.95
Rot. Bonds4

About 2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile

2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 19094839) has the molecular formula C36H34N4O and a molecular weight of 538.70 g/mol. Its IUPAC name is 2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID19094839
Molecular FormulaC36H34N4O
Molecular Weight538.70 g/mol
Exact Mass538.27
IUPAC Name2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1
InChIInChI=1S/C36H34N4O/c37-23-32(24-38)31-21-33(11-9-25-17-27-5-1-13-39-14-2-6-28(18-25)35(27)39)41-34(22-31)12-10-26-19-29-7-3-15-40-16-4-8-30(20-26)36(29)40/h9-12,17-22H,1-8,13-16H2/b11-9+,12-10+
InChIKeyKXZVJQFJLQOPAT-WGDLNXRISA-N
XLogP6.95
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile (CID 19094839) is 2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile is N#CC(C#N)=C1C=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1.
What is the InChIKey of 2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is KXZVJQFJLQOPAT-WGDLNXRISA-N. The full InChI is InChI=1S/C36H34N4O/c37-23-32(24-38)31-21-33(11-9-25-17-27-5-1-13-39-14-2-6-28(18-25)35(27)39)41-34(22-31)12-10-26-19-29-7-3-15-40-16-4-8-30(20-26)36(29)40/h9-12,17-22H,1-8,13-16H2/b11-9+,12-10+.
What are the key properties of 2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 538.70 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 19094839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).