2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline

C53H63N5 — CID 176525366

About 2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline

2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline (PubChem CID 176525366) has the molecular formula C53H63N5 and a molecular weight of 770.12 g/mol. Its IUPAC name is 2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline.

Molecular Properties

• Compound Name: 2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline
• PubChem CID: 176525366
• Molecular Formula: C53H63N5
• Molecular Weight: 770.12 g/mol
• Exact Mass: 769.51
• IUPAC Name: 2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline
• SMILES: CC1=CC2CCC(C3CC(C4CCC5=C(CCC(C)=C5)N4)=CC(C4=NC(C5=CCCC(C6CC=CCC6)=C5)=NC(C5=CC(C6C=CC=CC6)CC=C5)N4)C3)N=C2C=C1
• InChI: InChI=1S/C53H63N5/c1-34-19-23-47-40(27-34)21-25-49(54-47)44-31-45(50-26-22-41-28-35(2)20-24-48(41)55-50)33-46(32-44)53-57-51(42-17-9-15-38(29-42)36-11-5-3-6-12-36)56-52(58-53)43-18-10-16-39(30-43)37-13-7-4-8-14-37/h3-7,9,11,17-19,23,27-30,33,36-38,40,44,46,49-51,55H,8,10,12-16,20-22,24-26,31-32H2,1-2H3,(H,56,57,58)
• InChIKey: NLAORELPPATXFU-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 61.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.12
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline?

The IUPAC name of 2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline (CID 176525366) is 2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline.

What is the SMILES notation for 2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline?

The canonical SMILES for 2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline is CC1=CC2CCC(C3CC(C4CCC5=C(CCC(C)=C5)N4)=CC(C4=NC(C5=CCCC(C6CC=CCC6)=C5)=NC(C5=CC(C6C=CC=CC6)CC=C5)N4)C3)N=C2C=C1.

What is the InChIKey of 2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline?

The InChIKey is NLAORELPPATXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H63N5/c1-34-19-23-47-40(27-34)21-25-49(54-47)44-31-45(50-26-22-41-28-35(2)20-24-48(41)55-50)33-46(32-44)53-57-51(42-17-9-15-38(29-42)36-11-5-3-6-12-36)56-52(58-53)43-18-10-16-39(30-43)37-13-7-4-8-14-37/h3-7,9,11,17-19,23,27-30,33,36-38,40,44,46,49-51,55H,8,10,12-16,20-22,24-26,31-32H2,1-2H3,(H,56,57,58).

What are the key properties of 2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline?

2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline has a molecular weight of 770.12 g/mol, XLogP of 11.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline is sourced from PubChem (CID 176525366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).