2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine

C27H33N3 — CID 166984458

IUPAC2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine
SMILESC=CCCC(C)C(=C)CC(/C=C/c1ncnc(C2C=CC=CC2)n1)C1=CCCC=C1
InChIInChI=1S/C27H33N3/c1-4-5-12-21(2)22(3)19-25(23-13-8-6-9-14-23)17-18-26-28-20-29-27(30-26)24-15-10-7-11-16-24/h4,7-8,10-11,13-15,17-18,20-21,24-25H,1,3,5-6,9,12,16,19H2,2H3/b18-17+
InChIKeyZZTFOMJYSCPGMV-ISLYRVAYSA-N
MW399.58 g/mol
LogP6.93
Rot. Bonds10

About 2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine

2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine (PubChem CID 166984458) has the molecular formula C27H33N3 and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine
PubChem CID166984458
Molecular FormulaC27H33N3
Molecular Weight399.58 g/mol
Exact Mass399.27
IUPAC Name2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine
SMILESC=CCCC(C)C(=C)CC(/C=C/c1ncnc(C2C=CC=CC2)n1)C1=CCCC=C1
InChIInChI=1S/C27H33N3/c1-4-5-12-21(2)22(3)19-25(23-13-8-6-9-14-23)17-18-26-28-20-29-27(30-26)24-15-10-7-11-16-24/h4,7-8,10-11,13-15,17-18,20-21,24-25H,1,3,5-6,9,12,16,19H2,2H3/b18-17+
InChIKeyZZTFOMJYSCPGMV-ISLYRVAYSA-N
XLogP6.93
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine (CID 166984458) is 2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine is C=CCCC(C)C(=C)CC(/C=C/c1ncnc(C2C=CC=CC2)n1)C1=CCCC=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine?
The InChIKey is ZZTFOMJYSCPGMV-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H33N3/c1-4-5-12-21(2)22(3)19-25(23-13-8-6-9-14-23)17-18-26-28-20-29-27(30-26)24-15-10-7-11-16-24/h4,7-8,10-11,13-15,17-18,20-21,24-25H,1,3,5-6,9,12,16,19H2,2H3/b18-17+.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine?
2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine has a molecular weight of 399.58 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-4-[(1E)-3-cyclohexa-1,5-dien-1-yl-6-methyl-5-methylidenedeca-1,9-dienyl]-1,3,5-triazine is sourced from PubChem (CID 166984458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).