2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine

C22H25N3 — CID 167108464

IUPAC2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine
SMILESC=CCC/C=C\Cc1nc(C2=CC=CCC2)nc([C@@H]2C=CC=CC2)n1
InChIInChI=1S/C22H25N3/c1-2-3-4-5-12-17-20-23-21(18-13-8-6-9-14-18)25-22(24-20)19-15-10-7-11-16-19/h2,5-10,12-13,15,18H,1,3-4,11,14,16-17H2/b12-5-/t18-/m1/s1
InChIKeyXOUSPSYEEYBISN-OHMHXEGESA-N
MW331.46 g/mol
LogP5.27
Rot. Bonds7

About 2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine

2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine (PubChem CID 167108464) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine
PubChem CID167108464
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine
SMILESC=CCC/C=C\Cc1nc(C2=CC=CCC2)nc([C@@H]2C=CC=CC2)n1
InChIInChI=1S/C22H25N3/c1-2-3-4-5-12-17-20-23-21(18-13-8-6-9-14-18)25-22(24-20)19-15-10-7-11-16-19/h2,5-10,12-13,15,18H,1,3-4,11,14,16-17H2/b12-5-/t18-/m1/s1
InChIKeyXOUSPSYEEYBISN-OHMHXEGESA-N
XLogP5.27
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.27
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'}

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Related Compounds

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CID 71071940
CID 88580786
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CID 88820704
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CID 88943138
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CID 126728123
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CID 129191079
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CID 129200532
CID 129200532

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine?
The IUPAC name of 2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine (CID 167108464) is 2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine.
What is the SMILES notation for 2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine?
The canonical SMILES for 2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine is C=CCC/C=C\Cc1nc(C2=CC=CCC2)nc([C@@H]2C=CC=CC2)n1.
What is the InChIKey of 2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine?
The InChIKey is XOUSPSYEEYBISN-OHMHXEGESA-N. The full InChI is InChI=1S/C22H25N3/c1-2-3-4-5-12-17-20-23-21(18-13-8-6-9-14-18)25-22(24-20)19-15-10-7-11-16-19/h2,5-10,12-13,15,18H,1,3-4,11,14,16-17H2/b12-5-/t18-/m1/s1.
What are the key properties of 2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine?
2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine has a molecular weight of 331.46 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-[(2Z)-hepta-2,6-dienyl]-1,3,5-triazine is sourced from PubChem (CID 167108464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).