1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline

C56H40N4 — CID 144989760

About 1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline

1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline (PubChem CID 144989760) has the molecular formula C56H40N4 and a molecular weight of 768.96 g/mol. Its IUPAC name is 1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline.

Molecular Properties

• Compound Name: 1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline
• PubChem CID: 144989760
• Molecular Formula: C56H40N4
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.33
• IUPAC Name: 1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline
• SMILES: C1=CC2C=C(c3cccc(-c4cc(-c5cccc(C6=c7ccccc7=CCN6)c5)cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)c3ccccc3C2C=C1
• InChI: InChI=1S/C56H40N4/c1-3-16-38(17-4-1)54-58-55(39-18-5-2-6-19-39)60-56(59-54)47-34-45(33-46(35-47)41-22-14-24-44(32-41)53-49-26-10-7-15-37(49)29-30-57-53)40-21-13-23-42(31-40)52-36-43-20-8-9-25-48(43)50-27-11-12-28-51(50)52/h1-29,31-36,43,48,57H,30H2
• InChIKey: WIGRYAOXGOPNRV-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 50.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline?

The IUPAC name of 1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline (CID 144989760) is 1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline.

What is the SMILES notation for 1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline?

The canonical SMILES for 1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline is C1=CC2C=C(c3cccc(-c4cc(-c5cccc(C6=c7ccccc7=CCN6)c5)cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)c3ccccc3C2C=C1.

What is the InChIKey of 1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline?

The InChIKey is WIGRYAOXGOPNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N4/c1-3-16-38(17-4-1)54-58-55(39-18-5-2-6-19-39)60-56(59-54)47-34-45(33-46(35-47)41-22-14-24-44(32-41)53-49-26-10-7-15-37(49)29-30-57-53)40-21-13-23-42(31-40)52-36-43-20-8-9-25-48(43)50-27-11-12-28-51(50)52/h1-29,31-36,43,48,57H,30H2.

What are the key properties of 1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline?

1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline has a molecular weight of 768.96 g/mol, XLogP of 11.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline is sourced from PubChem (CID 144989760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).