(2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile

C24H28N8 — CID 5384324

IUPAC(2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile
SMILESCCCCCC1=C/N/C(C#N)=C(C#N)\N=C\C(CCCCC)=C/N/C(C#N)=C(C#N)\N=C\1
InChIInChI=1S/C24H28N8/c1-3-5-7-9-19-15-29-21(11-25)23(13-27)31-17-20(10-8-6-4-2)18-32-24(14-28)22(12-26)30-16-19/h15-18,29,32H,3-10H2,1-2H3/b19-15-,20-18-,23-21-,24-22-,30-16+,31-17+
InChIKeyAYOVVMQLHWDGJC-JYJMEXIDSA-N
MW428.54 g/mol
LogP4.77
Rot. Bonds8

About (2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile

(2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile (PubChem CID 5384324) has the molecular formula C24H28N8 and a molecular weight of 428.54 g/mol. Its IUPAC name is (2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile.

Molecular Properties

Compound Name(2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile
PubChem CID5384324
Molecular FormulaC24H28N8
Molecular Weight428.54 g/mol
Exact Mass428.24
IUPAC Name(2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile
SMILESCCCCCC1=C/N/C(C#N)=C(C#N)\N=C\C(CCCCC)=C/N/C(C#N)=C(C#N)\N=C\1
InChIInChI=1S/C24H28N8/c1-3-5-7-9-19-15-29-21(11-25)23(13-27)31-17-20(10-8-6-4-2)18-32-24(14-28)22(12-26)30-16-19/h15-18,29,32H,3-10H2,1-2H3/b19-15-,20-18-,23-21-,24-22-,30-16+,31-17+
InChIKeyAYOVVMQLHWDGJC-JYJMEXIDSA-N
XLogP4.77
TPSA143.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile?
The IUPAC name of (2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile (CID 5384324) is (2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile.
What is the SMILES notation for (2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile?
The canonical SMILES for (2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile is CCCCCC1=C/N/C(C#N)=C(C#N)\N=C\C(CCCCC)=C/N/C(C#N)=C(C#N)\N=C\1.
What is the InChIKey of (2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile?
The InChIKey is AYOVVMQLHWDGJC-JYJMEXIDSA-N. The full InChI is InChI=1S/C24H28N8/c1-3-5-7-9-19-15-29-21(11-25)23(13-27)31-17-20(10-8-6-4-2)18-32-24(14-28)22(12-26)30-16-19/h15-18,29,32H,3-10H2,1-2H3/b19-15-,20-18-,23-21-,24-22-,30-16+,31-17+.
What are the key properties of (2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile?
(2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile has a molecular weight of 428.54 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile is sourced from PubChem (CID 5384324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).