4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

C52H31N3OS — CID 170091957

About 4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170091957) has the molecular formula C52H31N3OS and a molecular weight of 745.91 g/mol. Its IUPAC name is 4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 170091957
• Molecular Formula: C52H31N3OS
• Molecular Weight: 745.91 g/mol
• Exact Mass: 745.22
• IUPAC Name: 4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3cccc4c3oc3cccc(-c5nc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)c6sc7ccccc7c6n5)c34)cc2)cc1
• InChI: InChI=1S/C52H31N3OS/c1-3-13-32(14-4-1)33-25-27-34(28-26-33)37-19-11-20-41-47-42(21-12-23-45(47)56-50(37)41)52-53-48(51-49(54-52)40-18-8-10-24-46(40)57-51)35-29-30-39-38-17-7-9-22-43(38)55(44(39)31-35)36-15-5-2-6-16-36/h1-31H
• InChIKey: RLAVMZABYIONIR-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.91
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 170091957) is 4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3cccc4c3oc3cccc(-c5nc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)c6sc7ccccc7c6n5)c34)cc2)cc1.

What is the InChIKey of 4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is RLAVMZABYIONIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3OS/c1-3-13-32(14-4-1)33-25-27-34(28-26-33)37-19-11-20-41-47-42(21-12-23-45(47)56-50(37)41)52-53-48(51-49(54-52)40-18-8-10-24-46(40)57-51)35-29-30-39-38-17-7-9-22-43(38)55(44(39)31-35)36-15-5-2-6-16-36/h1-31H.

What are the key properties of 4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 745.91 g/mol, XLogP of 14.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170091957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).