5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine

C54H37N3S — CID 166133543

About 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine

5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine (PubChem CID 166133543) has the molecular formula C54H37N3S and a molecular weight of 759.98 g/mol. Its IUPAC name is 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine.

Molecular Properties

• Compound Name: 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine
• PubChem CID: 166133543
• Molecular Formula: C54H37N3S
• Molecular Weight: 759.98 g/mol
• Exact Mass: 759.27
• IUPAC Name: 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine
• SMILES: Cc1cc2c(c(-c3c(-c4ccccc4)nnnc3-c3ccccc3-c3c(-c4ccccc4-c4ccccc4)ccc4sc5ccccc5c34)c1C)Cc1ccccc1-2
• InChI: InChI=1S/C54H37N3S/c1-33-31-45-39-23-10-9-21-37(39)32-46(45)49(34(33)2)52-53(36-19-7-4-8-20-36)55-57-56-54(52)43-26-14-13-25-41(43)50-42(29-30-48-51(50)44-27-15-16-28-47(44)58-48)40-24-12-11-22-38(40)35-17-5-3-6-18-35/h3-31H,32H2,1-2H3
• InChIKey: XFCZQXUFEMAORH-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.98
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine?

The IUPAC name of 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine (CID 166133543) is 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine.

What is the SMILES notation for 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine?

The canonical SMILES for 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine is Cc1cc2c(c(-c3c(-c4ccccc4)nnnc3-c3ccccc3-c3c(-c4ccccc4-c4ccccc4)ccc4sc5ccccc5c34)c1C)Cc1ccccc1-2.

What is the InChIKey of 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine?

The InChIKey is XFCZQXUFEMAORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3S/c1-33-31-45-39-23-10-9-21-37(39)32-46(45)49(34(33)2)52-53(36-19-7-4-8-20-36)55-57-56-54(52)43-26-14-13-25-41(43)50-42(29-30-48-51(50)44-27-15-16-28-47(44)58-48)40-24-12-11-22-38(40)35-17-5-3-6-18-35/h3-31H,32H2,1-2H3.

What are the key properties of 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine?

5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine has a molecular weight of 759.98 g/mol, XLogP of 14.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dimethyl-9H-fluoren-1-yl)-4-phenyl-6-[2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine is sourced from PubChem (CID 166133543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).