4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

C54H31N3OS — CID 162501502

About 4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 162501502) has the molecular formula C54H31N3OS and a molecular weight of 769.93 g/mol. Its IUPAC name is 4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 162501502
• Molecular Formula: C54H31N3OS
• Molecular Weight: 769.93 g/mol
• Exact Mass: 769.22
• IUPAC Name: 4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc3c(c2)c2cc4ccccc4cc2n3-c2ccc3oc4cccc(-c5nc(-c6ccc7ccccc7c6)c6sc7ccccc7c6n5)c4c3c2)cc1
• InChI: InChI=1S/C54H31N3OS/c1-2-11-32(12-3-1)37-23-25-45-42(29-37)43-28-35-15-6-7-16-36(35)30-46(43)57(45)39-24-26-47-44(31-39)50-41(18-10-19-48(50)58-47)54-55-51(38-22-21-33-13-4-5-14-34(33)27-38)53-52(56-54)40-17-8-9-20-49(40)59-53/h1-31H
• InChIKey: MCWRIGOFSKVUKX-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.93
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 162501502) is 4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)c2cc4ccccc4cc2n3-c2ccc3oc4cccc(-c5nc(-c6ccc7ccccc7c6)c6sc7ccccc7c6n5)c4c3c2)cc1.

What is the InChIKey of 4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is MCWRIGOFSKVUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3OS/c1-2-11-32(12-3-1)37-23-25-45-42(29-37)43-28-35-15-6-7-16-36(35)30-46(43)57(45)39-24-26-47-44(31-39)50-41(18-10-19-48(50)58-47)54-55-51(38-22-21-33-13-4-5-14-34(33)27-38)53-52(56-54)40-17-8-9-20-49(40)59-53/h1-31H.

What are the key properties of 4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 769.93 g/mol, XLogP of 15.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-naphthalen-2-yl-2-[8-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 162501502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).