9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole

C49H30N4S — CID 162780781

About 9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole

9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole (PubChem CID 162780781) has the molecular formula C49H30N4S and a molecular weight of 711.90 g/mol. Its IUPAC name is 9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
• PubChem CID: 162780781
• Molecular Formula: C49H30N4S
• Molecular Weight: 711.90 g/mol
• Exact Mass: 711.25
• IUPAC Name: 9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3cc(-c5ccc6ccccc6c5)ccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C49H30N4S/c1-3-14-32(15-4-1)47-50-48(33-16-5-2-6-17-33)52-49(51-47)42-30-37(53-43-21-11-9-19-38(43)39-20-10-12-22-44(39)53)29-41-40-26-25-36(28-45(40)54-46(41)42)35-24-23-31-13-7-8-18-34(31)27-35/h1-30H/i1D,3D,4D,14D,15D
• InChIKey: MUAOQXYJFAZYJK-PHQJSJDESA-N
• XLogP: 13.16
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.90
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole?

The IUPAC name of 9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole (CID 162780781) is 9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole.

What is the SMILES notation for 9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole?

The canonical SMILES for 9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3cc(-c5ccc6ccccc6c5)ccc34)n2)c([2H])c1[2H].

What is the InChIKey of 9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole?

The InChIKey is MUAOQXYJFAZYJK-PHQJSJDESA-N. The full InChI is InChI=1S/C49H30N4S/c1-3-14-32(15-4-1)47-50-48(33-16-5-2-6-17-33)52-49(51-47)42-30-37(53-43-21-11-9-19-38(43)39-20-10-12-22-44(39)53)29-41-40-26-25-36(28-45(40)54-46(41)42)35-24-23-31-13-7-8-18-34(31)27-35/h1-30H/i1D,3D,4D,14D,15D.

What are the key properties of 9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole?

9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole has a molecular weight of 711.90 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-naphthalen-2-yl-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 162780781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).