2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C55H32N6OS — CID 154978273

About 2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 154978273) has the molecular formula C55H32N6OS and a molecular weight of 824.97 g/mol. Its IUPAC name is 2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 154978273
• Molecular Formula: C55H32N6OS
• Molecular Weight: 824.97 g/mol
• Exact Mass: 824.24
• IUPAC Name: 2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccc4c(c3)oc3cccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c34)n2)cc1
• InChI: InChI=1S/C55H32N6OS/c1-3-14-33(15-4-1)49-51-50(41-20-9-12-25-47(41)63-51)57-55(56-49)42-21-13-24-45-48(42)40-31-28-36(32-46(40)62-45)54-59-52(34-16-5-2-6-17-34)58-53(60-54)35-26-29-37(30-27-35)61-43-22-10-7-18-38(43)39-19-8-11-23-44(39)61/h1-32H
• InChIKey: MAOKXJKTZIORJP-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 82.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.97
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 154978273) is 2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccc4c(c3)oc3cccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c34)n2)cc1.

What is the InChIKey of 2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is MAOKXJKTZIORJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N6OS/c1-3-14-33(15-4-1)49-51-50(41-20-9-12-25-47(41)63-51)57-55(56-49)42-21-13-24-45-48(42)40-31-28-36(32-46(40)62-45)54-59-52(34-16-5-2-6-17-34)58-53(60-54)35-26-29-37(30-27-35)61-43-22-10-7-18-38(43)39-19-8-11-23-44(39)61/h1-32H.

What are the key properties of 2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 824.97 g/mol, XLogP of 14.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 154978273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).