8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline

C39H31N3 — CID 138508730

About 8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline

8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline (PubChem CID 138508730) has the molecular formula C39H31N3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline.

Molecular Properties

• Compound Name: 8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline
• PubChem CID: 138508730
• Molecular Formula: C39H31N3
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.25
• IUPAC Name: 8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline
• SMILES: C1=Cc2ccc(-c3nc(-c4ccc(C5CC=CC6=C5N=CCC6)cc4)cc(-c4ccc5ccccc5c4)n3)cc2CC1
• InChI: InChI=1S/C39H31N3/c1-3-9-31-23-33(20-14-26(31)7-1)37-25-36(41-39(42-37)34-21-15-27-8-2-4-10-32(27)24-34)29-18-16-28(17-19-29)35-13-5-11-30-12-6-22-40-38(30)35/h1-3,5,7-9,11,14-25,35H,4,6,10,12-13H2
• InChIKey: JOTXVQWFGDLHDY-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 38.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline?

The IUPAC name of 8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline (CID 138508730) is 8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline.

What is the SMILES notation for 8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline?

The canonical SMILES for 8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline is C1=Cc2ccc(-c3nc(-c4ccc(C5CC=CC6=C5N=CCC6)cc4)cc(-c4ccc5ccccc5c4)n3)cc2CC1.

What is the InChIKey of 8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline?

The InChIKey is JOTXVQWFGDLHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N3/c1-3-9-31-23-33(20-14-26(31)7-1)37-25-36(41-39(42-37)34-21-15-27-8-2-4-10-32(27)24-34)29-18-16-28(17-19-29)35-13-5-11-30-12-6-22-40-38(30)35/h1-3,5,7-9,11,14-25,35H,4,6,10,12-13H2.

What are the key properties of 8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline?

8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline has a molecular weight of 541.70 g/mol, XLogP of 9.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2-(7,8-dihydronaphthalen-2-yl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]-3,4,7,8-tetrahydroquinoline is sourced from PubChem (CID 138508730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).