2-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole

C51H30N4OS — CID 163645913

About 2-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole

2-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole (PubChem CID 163645913) has the molecular formula C51H30N4OS and a molecular weight of 746.90 g/mol. Its IUPAC name is 2-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

• Compound Name: 2-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
• PubChem CID: 163645913
• Molecular Formula: C51H30N4OS
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.21
• IUPAC Name: 2-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5oc6cc7c(cc6c5c4)c4ccccc4n7-c4ccccc4)nc(-c4cccc5sc6ccccc6c45)n3)cc2)cc1
• InChI: InChI=1S/C51H30N4OS/c1-3-12-31(13-4-1)32-22-24-33(25-23-32)49-52-50(54-51(53-49)38-18-11-21-47-48(38)37-17-8-10-20-46(37)57-47)34-26-27-44-40(28-34)41-29-39-36-16-7-9-19-42(36)55(35-14-5-2-6-15-35)43(39)30-45(41)56-44/h1-30H
• InChIKey: LDTPJEFEGXIOJX-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.90
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole (CID 163645913) is 2-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole.

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

The canonical SMILES for 2-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccc5oc6cc7c(cc6c5c4)c4ccccc4n7-c4ccccc4)nc(-c4cccc5sc6ccccc6c45)n3)cc2)cc1.

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

The InChIKey is LDTPJEFEGXIOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4OS/c1-3-12-31(13-4-1)32-22-24-33(25-23-32)49-52-50(54-51(53-49)38-18-11-21-47-48(38)37-17-8-10-20-46(37)57-47)34-26-27-44-40(28-34)41-29-39-36-16-7-9-19-42(36)55(35-14-5-2-6-15-35)43(39)30-45(41)56-44/h1-30H.

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

2-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole has a molecular weight of 746.90 g/mol, XLogP of 13.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 163645913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).