2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine

C27H35N3 — CID 166984446

IUPAC2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine
SMILESC=CCC/C=C/C(/C=C/c1ncnc(C(C=C)CC=C)n1)CC(=C)C(=C)CCC=C
InChIInChI=1S/C27H35N3/c1-7-11-13-14-17-24(20-23(6)22(5)16-12-8-2)18-19-26-28-21-29-27(30-26)25(10-4)15-9-3/h7-10,14,17-19,21,24-25H,1-6,11-13,15-16,20H2/b17-14+,19-18+
InChIKeyLFFRKTQKBPYRNX-LBEIZDTPSA-N
MW401.60 g/mol
LogP7.34
Rot. Bonds16

About 2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine

2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine (PubChem CID 166984446) has the molecular formula C27H35N3 and a molecular weight of 401.60 g/mol. Its IUPAC name is 2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine
PubChem CID166984446
Molecular FormulaC27H35N3
Molecular Weight401.60 g/mol
Exact Mass401.28
IUPAC Name2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine
SMILESC=CCC/C=C/C(/C=C/c1ncnc(C(C=C)CC=C)n1)CC(=C)C(=C)CCC=C
InChIInChI=1S/C27H35N3/c1-7-11-13-14-17-24(20-23(6)22(5)16-12-8-2)18-19-26-28-21-29-27(30-26)25(10-4)15-9-3/h7-10,14,17-19,21,24-25H,1-6,11-13,15-16,20H2/b17-14+,19-18+
InChIKeyLFFRKTQKBPYRNX-LBEIZDTPSA-N
XLogP7.34
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine 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-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine?
The IUPAC name of 2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine (CID 166984446) is 2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine.
What is the SMILES notation for 2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine?
The canonical SMILES for 2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine is C=CCC/C=C/C(/C=C/c1ncnc(C(C=C)CC=C)n1)CC(=C)C(=C)CCC=C.
What is the InChIKey of 2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine?
The InChIKey is LFFRKTQKBPYRNX-LBEIZDTPSA-N. The full InChI is InChI=1S/C27H35N3/c1-7-11-13-14-17-24(20-23(6)22(5)16-12-8-2)18-19-26-28-21-29-27(30-26)25(10-4)15-9-3/h7-10,14,17-19,21,24-25H,1-6,11-13,15-16,20H2/b17-14+,19-18+.
What are the key properties of 2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine?
2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine has a molecular weight of 401.60 g/mol, XLogP of 7.34, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-1,5-dien-3-yl-4-[(1E)-3-[(1E)-hexa-1,5-dienyl]-5,6-dimethylidenedeca-1,9-dienyl]-1,3,5-triazine is sourced from PubChem (CID 166984446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).