2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine

C47H33N3 — CID 118685436

About 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine

2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine (PubChem CID 118685436) has the molecular formula C47H33N3 and a molecular weight of 666.97 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine
• PubChem CID: 118685436
• Molecular Formula: C47H33N3
• Molecular Weight: 666.97 g/mol
• Exact Mass: 666.44
• IUPAC Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine
• SMILES: [2H]c1c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])n2)cc(-c2c([2H])c([2H])c([2H])c3c2Cc2c(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])c([2H])c([2H])c([2H])c2-3)c([2H])c1[2H]
• InChI: InChI=1S/C47H33N3/c1-31-12-8-18-37(28-31)46-48-45(35-15-6-3-7-16-35)49-47(50-46)38-19-9-17-36(29-38)40-21-11-23-42-41-22-10-20-39(43(41)30-44(40)42)34-26-24-33(25-27-34)32-13-4-2-5-14-32/h2-29H,30H2,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: ITSGQKUUABDCKC-IKOGEUEDSA-N
• XLogP: 11.75
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.97
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine (CID 118685436) is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine is [2H]c1c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])n2)cc(-c2c([2H])c([2H])c([2H])c3c2Cc2c(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])c([2H])c([2H])c([2H])c2-3)c([2H])c1[2H].

What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine?

The InChIKey is ITSGQKUUABDCKC-IKOGEUEDSA-N. The full InChI is InChI=1S/C47H33N3/c1-31-12-8-18-37(28-31)46-48-45(35-15-6-3-7-16-35)49-47(50-46)38-19-9-17-36(29-38)40-21-11-23-42-41-22-10-20-39(43(41)30-44(40)42)34-26-24-33(25-27-34)32-13-4-2-5-14-32/h2-29H,30H2,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine?

2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine has a molecular weight of 666.97 g/mol, XLogP of 11.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 118685436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).