2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine

C22H27N3 — CID 142355524

IUPAC2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine
SMILESC=C/C=C\C=C/C(C)(C)c1ncnc(C2(C)CC23C=CC=CC3C)n1
InChIInChI=1S/C22H27N3/c1-6-7-8-10-13-20(3,4)18-23-16-24-19(25-18)21(5)15-22(21)14-11-9-12-17(22)2/h6-14,16-17H,1,15H2,2-5H3/b8-7-,13-10-
InChIKeyQVARNMPFVSTOPC-JFEWECSBSA-N
MW333.48 g/mol
LogP4.86
Rot. Bonds5

About 2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine

2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine (PubChem CID 142355524) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine
PubChem CID142355524
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine
SMILESC=C/C=C\C=C/C(C)(C)c1ncnc(C2(C)CC23C=CC=CC3C)n1
InChIInChI=1S/C22H27N3/c1-6-7-8-10-13-20(3,4)18-23-16-24-19(25-18)21(5)15-22(21)14-11-9-12-17(22)2/h6-14,16-17H,1,15H2,2-5H3/b8-7-,13-10-
InChIKeyQVARNMPFVSTOPC-JFEWECSBSA-N
XLogP4.86
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine with MolForge

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Related Compounds

2-(1,6-Dimethylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine
CID 141155390
2-(2-Bicyclo[4.1.0]hepta-2,4-dienyl)-4-pentan-3-yl-1,3,5-triazine;ethane
CID 142126137
2,4-Bis(1,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine
CID 154388626
2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine
CID 167122054
2-[(5Z)-hepta-1,5-dien-3-yl]-4-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1,3,5-triazine
CID 169851704
2,4-dimethyl-6-[(6S)-6-methyl-6-pentylcyclohexa-2,4-dien-1-yl]-1,3,5-triazine
CID 173604810
2-(2-Bicyclo[4.1.0]hepta-2,4-dienyl)-4-pentan-3-yl-1,3,5-triazine
CID 142126138
2-[2-(1-Bicyclo[4.1.0]hepta-2,4-dienyl)propan-2-yl]-4-propan-2-yl-1,3,5-triazine
CID 142355694
2-(2-Methylspiro[2.5]octa-5,7-dien-2-yl)-4-propan-2-yl-1,3,5-triazine
CID 145347971
2-(2,8-Dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-propan-2-yl-1,3,5-triazine
CID 145348068

Frequently Asked Questions

What is the IUPAC name of 2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine?
The IUPAC name of 2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine (CID 142355524) is 2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine.
What is the SMILES notation for 2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine?
The canonical SMILES for 2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine is C=C/C=C\C=C/C(C)(C)c1ncnc(C2(C)CC23C=CC=CC3C)n1.
What is the InChIKey of 2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine?
The InChIKey is QVARNMPFVSTOPC-JFEWECSBSA-N. The full InChI is InChI=1S/C22H27N3/c1-6-7-8-10-13-20(3,4)18-23-16-24-19(25-18)21(5)15-22(21)14-11-9-12-17(22)2/h6-14,16-17H,1,15H2,2-5H3/b8-7-,13-10-.
What are the key properties of 2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine?
2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine has a molecular weight of 333.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-dimethylspiro[2.5]octa-4,6-dien-2-yl)-4-[(3Z,5Z)-2-methylocta-3,5,7-trien-2-yl]-1,3,5-triazine is sourced from PubChem (CID 142355524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).