4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline

C60H68N4 — CID 140867007

About 4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline

4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline (PubChem CID 140867007) has the molecular formula C60H68N4 and a molecular weight of 845.23 g/mol. Its IUPAC name is 4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline
• PubChem CID: 140867007
• Molecular Formula: C60H68N4
• Molecular Weight: 845.23 g/mol
• Exact Mass: 844.54
• IUPAC Name: 4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline
• SMILES: CCCCCCCCc1cc(CCCCCCCC)cc(-c2cccc(-c3cccc(-c4ncc(-c5nc(-c6ccc(C)cc6)nc(-c6ccc(C)cc6)n5)c5c4CCCC5)c3)c2)c1
• InChI: InChI=1S/C60H68N4/c1-5-7-9-11-13-15-21-45-37-46(22-16-14-12-10-8-6-2)39-53(38-45)51-25-19-23-49(40-51)50-24-20-26-52(41-50)57-55-28-18-17-27-54(55)56(42-61-57)60-63-58(47-33-29-43(3)30-34-47)62-59(64-60)48-35-31-44(4)32-36-48/h19-20,23-26,29-42H,5-18,21-22,27-28H2,1-4H3
• InChIKey: PBMSKENEHNYXIQ-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.23
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline?

The IUPAC name of 4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline (CID 140867007) is 4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline.

What is the SMILES notation for 4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline?

The canonical SMILES for 4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline is CCCCCCCCc1cc(CCCCCCCC)cc(-c2cccc(-c3cccc(-c4ncc(-c5nc(-c6ccc(C)cc6)nc(-c6ccc(C)cc6)n5)c5c4CCCC5)c3)c2)c1.

What is the InChIKey of 4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline?

The InChIKey is PBMSKENEHNYXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68N4/c1-5-7-9-11-13-15-21-45-37-46(22-16-14-12-10-8-6-2)39-53(38-45)51-25-19-23-49(40-51)50-24-20-26-52(41-50)57-55-28-18-17-27-54(55)56(42-61-57)60-63-58(47-33-29-43(3)30-34-47)62-59(64-60)48-35-31-44(4)32-36-48/h19-20,23-26,29-42H,5-18,21-22,27-28H2,1-4H3.

What are the key properties of 4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline?

4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline has a molecular weight of 845.23 g/mol, XLogP of 16.57, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-1-[3-[3-(3,5-dioctylphenyl)phenyl]phenyl]-5,6,7,8-tetrahydroisoquinoline is sourced from PubChem (CID 140867007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).