2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole

C51H31FN4S — CID 162780424

About 2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole

2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole (PubChem CID 162780424) has the molecular formula C51H31FN4S and a molecular weight of 755.93 g/mol. Its IUPAC name is 2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole.

Molecular Properties

• Compound Name: 2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole
• PubChem CID: 162780424
• Molecular Formula: C51H31FN4S
• Molecular Weight: 755.93 g/mol
• Exact Mass: 755.26
• IUPAC Name: 2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccc(F)cc54)cc4c3sc3c(-c5cccc(-c6ccccc6)c5)cccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C51H31FN4S/c52-37-26-27-41-40-22-10-11-25-45(40)56(46(41)29-37)38-30-43-42-24-13-23-39(36-21-12-20-35(28-36)32-14-4-1-5-15-32)47(42)57-48(43)44(31-38)51-54-49(33-16-6-2-7-17-33)53-50(55-51)34-18-8-3-9-19-34/h1-31H/i2D,6D,7D,16D,17D
• InChIKey: IOAQGLZYUXDUFK-ROBRBGAESA-N
• XLogP: 13.81
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.93
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole?

The IUPAC name of 2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole (CID 162780424) is 2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole.

What is the SMILES notation for 2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole?

The canonical SMILES for 2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccc(F)cc54)cc4c3sc3c(-c5cccc(-c6ccccc6)c5)cccc34)n2)c([2H])c1[2H].

What is the InChIKey of 2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole?

The InChIKey is IOAQGLZYUXDUFK-ROBRBGAESA-N. The full InChI is InChI=1S/C51H31FN4S/c52-37-26-27-41-40-22-10-11-25-45(40)56(46(41)29-37)38-30-43-42-24-13-23-39(36-21-12-20-35(28-36)32-14-4-1-5-15-32)47(42)57-48(43)44(31-38)51-54-49(33-16-6-2-7-17-33)53-50(55-51)34-18-8-3-9-19-34/h1-31H/i2D,6D,7D,16D,17D.

What are the key properties of 2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole?

2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole has a molecular weight of 755.93 g/mol, XLogP of 13.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 162780424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).