bis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene

C36H36N8 — CID 6454438

IUPACbis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene
SMILESc1cc(/N=N/c2cc3c4c(c2)CCCN4CCC3)ccc1/N=N/c1ccc(/N=N/c2cc3c4c(c2)CCCN4CCC3)cc1
InChIInChI=1S/C36H36N8/c1-5-25-21-33(22-26-6-2-18-43(17-1)35(25)26)41-39-31-13-9-29(10-14-31)37-38-30-11-15-32(16-12-30)40-42-34-23-27-7-3-19-44-20-4-8-28(24-34)36(27)44/h9-16,21-24H,1-8,17-20H2/b38-37+,41-39+,42-40+
InChIKeyGDKOEXXUQDZOLC-BVKFYPCPSA-N
MW580.74 g/mol
LogP10.33
Rot. Bonds6

About bis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene

bis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene (PubChem CID 6454438) has the molecular formula C36H36N8 and a molecular weight of 580.74 g/mol. Its IUPAC name is bis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene.

Molecular Properties

Compound Namebis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene
PubChem CID6454438
Molecular FormulaC36H36N8
Molecular Weight580.74 g/mol
Exact Mass580.31
IUPAC Namebis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene
SMILESc1cc(/N=N/c2cc3c4c(c2)CCCN4CCC3)ccc1/N=N/c1ccc(/N=N/c2cc3c4c(c2)CCCN4CCC3)cc1
InChIInChI=1S/C36H36N8/c1-5-25-21-33(22-26-6-2-18-43(17-1)35(25)26)41-39-31-13-9-29(10-14-31)37-38-30-11-15-32(16-12-30)40-42-34-23-27-7-3-19-44-20-4-8-28(24-34)36(27)44/h9-16,21-24H,1-8,17-20H2/b38-37+,41-39+,42-40+
InChIKeyGDKOEXXUQDZOLC-BVKFYPCPSA-N
XLogP10.33
TPSA80.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene?
The IUPAC name of bis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene (CID 6454438) is bis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene.
What is the SMILES notation for bis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene?
The canonical SMILES for bis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene is c1cc(/N=N/c2cc3c4c(c2)CCCN4CCC3)ccc1/N=N/c1ccc(/N=N/c2cc3c4c(c2)CCCN4CCC3)cc1.
What is the InChIKey of bis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene?
The InChIKey is GDKOEXXUQDZOLC-BVKFYPCPSA-N. The full InChI is InChI=1S/C36H36N8/c1-5-25-21-33(22-26-6-2-18-43(17-1)35(25)26)41-39-31-13-9-29(10-14-31)37-38-30-11-15-32(16-12-30)40-42-34-23-27-7-3-19-44-20-4-8-28(24-34)36(27)44/h9-16,21-24H,1-8,17-20H2/b38-37+,41-39+,42-40+.
What are the key properties of bis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene?
bis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene has a molecular weight of 580.74 g/mol, XLogP of 10.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)phenyl]diazene is sourced from PubChem (CID 6454438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).