2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C56H33N3OS — CID 146491393

About 2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146491393) has the molecular formula C56H33N3OS and a molecular weight of 795.97 g/mol. Its IUPAC name is 2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 146491393
• Molecular Formula: C56H33N3OS
• Molecular Weight: 795.97 g/mol
• Exact Mass: 795.23
• IUPAC Name: 2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc5oc6c(-n7c8ccc(-c9ccccc9)cc8c8cc9ccccc9cc87)cccc6c45)nc4c3sc3ccccc34)cc2)cc1
• InChI: InChI=1S/C56H33N3OS/c1-3-13-34(14-4-1)36-25-27-37(28-26-36)52-55-53(41-19-9-10-24-50(41)61-55)58-56(57-52)43-21-12-23-49-51(43)42-20-11-22-47(54(42)60-49)59-46-30-29-40(35-15-5-2-6-16-35)32-44(46)45-31-38-17-7-8-18-39(38)33-48(45)59/h1-33H
• InChIKey: UMOJXPVAGUJPGV-UHFFFAOYSA-N
• XLogP: 15.66
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.97
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 146491393) is 2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc5oc6c(-n7c8ccc(-c9ccccc9)cc8c8cc9ccccc9cc87)cccc6c45)nc4c3sc3ccccc34)cc2)cc1.

What is the InChIKey of 2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is UMOJXPVAGUJPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3OS/c1-3-13-34(14-4-1)36-25-27-37(28-26-36)52-55-53(41-19-9-10-24-50(41)61-55)58-56(57-52)43-21-12-23-49-51(43)42-20-11-22-47(54(42)60-49)59-46-30-29-40(35-15-5-2-6-16-35)32-44(46)45-31-38-17-7-8-18-39(38)33-48(45)59/h1-33H.

What are the key properties of 2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 795.97 g/mol, XLogP of 15.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146491393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).