5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one

C49H35N5O — CID 172507661

About 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one

5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 172507661) has the molecular formula C49H35N5O and a molecular weight of 714.88 g/mol. Its IUPAC name is 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 172507661
• Molecular Formula: C49H35N5O
• Molecular Weight: 714.88 g/mol
• Exact Mass: 714.32
• IUPAC Name: 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccc5c(c4)n(C)c(=O)n5C)cc3)nc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)c([2H])c1[2H]
• InChI: InChI=1S/C49H35N5O/c1-53-42-30-29-35(31-43(42)54(2)48(53)55)32-25-27-34(28-26-32)46-50-45(33-15-6-3-7-16-33)51-47(52-46)39-22-14-24-41-44(39)38-21-12-13-23-40(38)49(41,36-17-8-4-9-18-36)37-19-10-5-11-20-37/h3-31H,1-2H3/i3D,6D,7D,15D,16D
• InChIKey: IWUBVWWRWVSYGM-QRCSGGRDSA-N
• XLogP: 10.09
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.88
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?

The IUPAC name of 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one (CID 172507661) is 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one.

What is the SMILES notation for 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?

The canonical SMILES for 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccc5c(c4)n(C)c(=O)n5C)cc3)nc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)c([2H])c1[2H].

What is the InChIKey of 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?

The InChIKey is IWUBVWWRWVSYGM-QRCSGGRDSA-N. The full InChI is InChI=1S/C49H35N5O/c1-53-42-30-29-35(31-43(42)54(2)48(53)55)32-25-27-34(28-26-32)46-50-45(33-15-6-3-7-16-33)51-47(52-46)39-22-14-24-41-44(39)38-21-12-13-23-40(38)49(41,36-17-8-4-9-18-36)37-19-10-5-11-20-37/h3-31H,1-2H3/i3D,6D,7D,15D,16D.

What are the key properties of 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one?

5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 714.88 g/mol, XLogP of 10.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 172507661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).