8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane

C39H35N3 — CID 143216209

About 8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane

8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane (PubChem CID 143216209) has the molecular formula C39H35N3 and a molecular weight of 545.73 g/mol. Its IUPAC name is 8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane.

Molecular Properties

• Compound Name: 8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane
• PubChem CID: 143216209
• Molecular Formula: C39H35N3
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.28
• IUPAC Name: 8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane
• SMILES: CCC.c1ccc(Cc2ccc(-c3ccc(Cc4ccc(-n5c6ccncc6c6cnccc65)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C36H27N3.C3H8/c1-2-4-26(5-3-1)22-27-6-12-30(13-7-27)31-14-8-28(9-15-31)23-29-10-16-32(17-11-29)39-35-18-20-37-24-33(35)34-25-38-21-19-36(34)39;1-3-2/h1-21,24-25H,22-23H2;3H2,1-2H3
• InChIKey: BOEJJUPKQMPOJS-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane?

The IUPAC name of 8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane (CID 143216209) is 8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane.

What is the SMILES notation for 8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane?

The canonical SMILES for 8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane is CCC.c1ccc(Cc2ccc(-c3ccc(Cc4ccc(-n5c6ccncc6c6cnccc65)cc4)cc3)cc2)cc1.

What is the InChIKey of 8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane?

The InChIKey is BOEJJUPKQMPOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3.C3H8/c1-2-4-26(5-3-1)22-27-6-12-30(13-7-27)31-14-8-28(9-15-31)23-29-10-16-32(17-11-29)39-35-18-20-37-24-33(35)34-25-38-21-19-36(34)39;1-3-2/h1-21,24-25H,22-23H2;3H2,1-2H3.

What are the key properties of 8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane?

8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane has a molecular weight of 545.73 g/mol, XLogP of 9.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane is sourced from PubChem (CID 143216209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).