2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine

C29H41N3 — CID 145333338

About 2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine (PubChem CID 145333338) has the molecular formula C29H41N3 and a molecular weight of 431.67 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine
• PubChem CID: 145333338
• Molecular Formula: C29H41N3
• Molecular Weight: 431.67 g/mol
• Exact Mass: 431.33
• IUPAC Name: 2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine
• SMILES: CCC1CC=C(C2CCC(C3=NC(C4=CCCCC4)N=C(C4=CCCC=C4)N3)CC2)CC1
• InChI: InChI=1S/C29H41N3/c1-2-21-13-15-22(16-14-21)23-17-19-26(20-18-23)29-31-27(24-9-5-3-6-10-24)30-28(32-29)25-11-7-4-8-12-25/h5,9-11,15,21,23,26,28H,2-4,6-8,12-14,16-20H2,1H3,(H,30,31,32)
• InChIKey: MCMLMTWUMFEPKU-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 36.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.67
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine (CID 145333338) is 2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine.

What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine?

The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine is CCC1CC=C(C2CCC(C3=NC(C4=CCCCC4)N=C(C4=CCCC=C4)N3)CC2)CC1.

What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine?

The InChIKey is MCMLMTWUMFEPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3/c1-2-21-13-15-22(16-14-21)23-17-19-26(20-18-23)29-31-27(24-9-5-3-6-10-24)30-28(32-29)25-11-7-4-8-12-25/h5,9-11,15,21,23,26,28H,2-4,6-8,12-14,16-20H2,1H3,(H,30,31,32).

What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine?

2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine has a molecular weight of 431.67 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,5-dien-1-yl-4-(cyclohexen-1-yl)-6-[4-(4-ethylcyclohexen-1-yl)cyclohexyl]-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 145333338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).