8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline

C41H38N4 — CID 146384742

About 8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline

8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline (PubChem CID 146384742) has the molecular formula C41H38N4 and a molecular weight of 586.78 g/mol. Its IUPAC name is 8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline.

Molecular Properties

• Compound Name: 8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline
• PubChem CID: 146384742
• Molecular Formula: C41H38N4
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.31
• IUPAC Name: 8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline
• SMILES: CCC(CC)(c1ccc(C2=CCCc3cccnc32)cc1)c1ccc(-c2nc(C3=CCCC=C3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C41H38N4/c1-3-41(4-2,34-24-20-29(21-25-34)36-19-11-17-30-18-12-28-42-37(30)36)35-26-22-33(23-27-35)40-44-38(31-13-7-5-8-14-31)43-39(45-40)32-15-9-6-10-16-32/h5,7-9,12-16,18-28H,3-4,6,10-11,17H2,1-2H3
• InChIKey: ULQSAFGMPUYAHW-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline?

The IUPAC name of 8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline (CID 146384742) is 8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline.

What is the SMILES notation for 8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline?

The canonical SMILES for 8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline is CCC(CC)(c1ccc(C2=CCCc3cccnc32)cc1)c1ccc(-c2nc(C3=CCCC=C3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline?

The InChIKey is ULQSAFGMPUYAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4/c1-3-41(4-2,34-24-20-29(21-25-34)36-19-11-17-30-18-12-28-42-37(30)36)35-26-22-33(23-27-35)40-44-38(31-13-7-5-8-14-31)43-39(45-40)32-15-9-6-10-16-32/h5,7-9,12-16,18-28H,3-4,6,10-11,17H2,1-2H3.

What are the key properties of 8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline?

8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline has a molecular weight of 586.78 g/mol, XLogP of 9.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline is sourced from PubChem (CID 146384742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).