acetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine

C26H29N3 — CID 144588634

IUPACacetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine
SMILESC#C.C=C/C(C)=C\C=C/Cc1nc(/C(C)=C/C=C\C)nc(-c2ccc(C)cc2)n1
InChIInChI=1S/C24H27N3.C2H2/c1-6-8-12-20(5)23-25-22(13-10-9-11-18(3)7-2)26-24(27-23)21-16-14-19(4)15-17-21;1-2/h6-12,14-17H,2,13H2,1,3-5H3;1-2H/b8-6-,10-9-,18-11-,20-12+;
InChIKeyUMINJNMGSISDHR-HQWNWOLFSA-N
MW383.54 g/mol
LogP6.31
Rot. Bonds7

About acetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine

acetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine (PubChem CID 144588634) has the molecular formula C26H29N3 and a molecular weight of 383.54 g/mol. Its IUPAC name is acetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Nameacetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine
PubChem CID144588634
Molecular FormulaC26H29N3
Molecular Weight383.54 g/mol
Exact Mass383.24
IUPAC Nameacetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine
SMILESC#C.C=C/C(C)=C\C=C/Cc1nc(/C(C)=C/C=C\C)nc(-c2ccc(C)cc2)n1
InChIInChI=1S/C24H27N3.C2H2/c1-6-8-12-20(5)23-25-22(13-10-9-11-18(3)7-2)26-24(27-23)21-16-14-19(4)15-17-21;1-2/h6-12,14-17H,2,13H2,1,3-5H3;1-2H/b8-6-,10-9-,18-11-,20-12+;
InChIKeyUMINJNMGSISDHR-HQWNWOLFSA-N
XLogP6.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 56.31
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 acetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine?
The IUPAC name of acetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine (CID 144588634) is acetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine.
What is the SMILES notation for acetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine?
The canonical SMILES for acetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine is C#C.C=C/C(C)=C\C=C/Cc1nc(/C(C)=C/C=C\C)nc(-c2ccc(C)cc2)n1.
What is the InChIKey of acetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine?
The InChIKey is UMINJNMGSISDHR-HQWNWOLFSA-N. The full InChI is InChI=1S/C24H27N3.C2H2/c1-6-8-12-20(5)23-25-22(13-10-9-11-18(3)7-2)26-24(27-23)21-16-14-19(4)15-17-21;1-2/h6-12,14-17H,2,13H2,1,3-5H3;1-2H/b8-6-,10-9-,18-11-,20-12+;.
What are the key properties of acetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine?
acetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine has a molecular weight of 383.54 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[(2Z,4Z)-5-methylhepta-2,4,6-trienyl]-6-(4-methylphenyl)-1,3,5-triazine is sourced from PubChem (CID 144588634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).