2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile

C33H25N3 — CID 88902280

IUPAC2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile
SMILESC=C1CCN2CCC(=C)c3cc(C=Cc4ccc5c(C#N)c6cc(C)ccc6c(C#N)c5c4)cc1c32
InChIInChI=1S/C33H25N3/c1-20-4-8-25-29(14-20)31(18-34)26-9-7-23(15-30(26)32(25)19-35)5-6-24-16-27-21(2)10-12-36-13-11-22(3)28(17-24)33(27)36/h4-9,14-17H,2-3,10-13H2,1H3
InChIKeyXPEKEKAZHQASNI-UHFFFAOYSA-N
MW463.58 g/mol
LogP7.86
Rot. Bonds2

About 2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile

2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile (PubChem CID 88902280) has the molecular formula C33H25N3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile.

Molecular Properties

Compound Name2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile
PubChem CID88902280
Molecular FormulaC33H25N3
Molecular Weight463.58 g/mol
Exact Mass463.20
IUPAC Name2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile
SMILESC=C1CCN2CCC(=C)c3cc(C=Cc4ccc5c(C#N)c6cc(C)ccc6c(C#N)c5c4)cc1c32
InChIInChI=1S/C33H25N3/c1-20-4-8-25-29(14-20)31(18-34)26-9-7-23(15-30(26)32(25)19-35)5-6-24-16-27-21(2)10-12-36-13-11-22(3)28(17-24)33(27)36/h4-9,14-17H,2-3,10-13H2,1H3
InChIKeyXPEKEKAZHQASNI-UHFFFAOYSA-N
XLogP7.86
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 57.86
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile?
The IUPAC name of 2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile (CID 88902280) is 2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile.
What is the SMILES notation for 2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile?
The canonical SMILES for 2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile is C=C1CCN2CCC(=C)c3cc(C=Cc4ccc5c(C#N)c6cc(C)ccc6c(C#N)c5c4)cc1c32.
What is the InChIKey of 2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile?
The InChIKey is XPEKEKAZHQASNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3/c1-20-4-8-25-29(14-20)31(18-34)26-9-7-23(15-30(26)32(25)19-35)5-6-24-16-27-21(2)10-12-36-13-11-22(3)28(17-24)33(27)36/h4-9,14-17H,2-3,10-13H2,1H3.
What are the key properties of 2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile?
2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile has a molecular weight of 463.58 g/mol, XLogP of 7.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,10-dimethylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylanthracene-9,10-dicarbonitrile is sourced from PubChem (CID 88902280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).