2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine

C23H23N3 — CID 143301043

IUPAC2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine
SMILESC#C/C=C\C=C/Cc1nc(C/C=C\C=C/CC)nc(-c2ccccc2)n1
InChIInChI=1S/C23H23N3/c1-3-5-7-9-14-18-21-24-22(19-15-10-8-6-4-2)26-23(25-21)20-16-12-11-13-17-20/h1,5-17H,4,18-19H2,2H3/b7-5-,8-6-,14-9-,15-10-
InChIKeyAFFPDDRIGAJANK-XCQIGSCBSA-N
MW341.46 g/mol
LogP4.89
Rot. Bonds8

About 2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine

2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine (PubChem CID 143301043) has the molecular formula C23H23N3 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine
PubChem CID143301043
Molecular FormulaC23H23N3
Molecular Weight341.46 g/mol
Exact Mass341.19
IUPAC Name2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine
SMILESC#C/C=C\C=C/Cc1nc(C/C=C\C=C/CC)nc(-c2ccccc2)n1
InChIInChI=1S/C23H23N3/c1-3-5-7-9-14-18-21-24-22(19-15-10-8-6-4-2)26-23(25-21)20-16-12-11-13-17-20/h1,5-17H,4,18-19H2,2H3/b7-5-,8-6-,14-9-,15-10-
InChIKeyAFFPDDRIGAJANK-XCQIGSCBSA-N
XLogP4.89
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine (CID 143301043) is 2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine is C#C/C=C\C=C/Cc1nc(C/C=C\C=C/CC)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine?
The InChIKey is AFFPDDRIGAJANK-XCQIGSCBSA-N. The full InChI is InChI=1S/C23H23N3/c1-3-5-7-9-14-18-21-24-22(19-15-10-8-6-4-2)26-23(25-21)20-16-12-11-13-17-20/h1,5-17H,4,18-19H2,2H3/b7-5-,8-6-,14-9-,15-10-.
What are the key properties of 2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine?
2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine has a molecular weight of 341.46 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 143301043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).