2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine

C22H23N3 — CID 167122055

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine
SMILESC=C/C=C\C=C\C1C=CC(c2ncnc(C(/C=C\C)=C/C=C)n2)=CC1
InChIInChI=1S/C22H23N3/c1-4-7-8-9-12-18-13-15-20(16-14-18)22-24-17-23-21(25-22)19(10-5-2)11-6-3/h4-13,15-18H,1-2,14H2,3H3/b8-7-,11-6-,12-9+,19-10+
InChIKeyILWXGKFNDBSJAQ-XXNLNCSSSA-N
MW329.45 g/mol
LogP5.28
Rot. Bonds7

About 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine (PubChem CID 167122055) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine
PubChem CID167122055
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine
SMILESC=C/C=C\C=C\C1C=CC(c2ncnc(C(/C=C\C)=C/C=C)n2)=CC1
InChIInChI=1S/C22H23N3/c1-4-7-8-9-12-18-13-15-20(16-14-18)22-24-17-23-21(25-22)19(10-5-2)11-6-3/h4-13,15-18H,1-2,14H2,3H3/b8-7-,11-6-,12-9+,19-10+
InChIKeyILWXGKFNDBSJAQ-XXNLNCSSSA-N
XLogP5.28
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine (CID 167122055) is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine is C=C/C=C\C=C\C1C=CC(c2ncnc(C(/C=C\C)=C/C=C)n2)=CC1.
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine?
The InChIKey is ILWXGKFNDBSJAQ-XXNLNCSSSA-N. The full InChI is InChI=1S/C22H23N3/c1-4-7-8-9-12-18-13-15-20(16-14-18)22-24-17-23-21(25-22)19(10-5-2)11-6-3/h4-13,15-18H,1-2,14H2,3H3/b8-7-,11-6-,12-9+,19-10+.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine?
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine has a molecular weight of 329.45 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazine is sourced from PubChem (CID 167122055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).