4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

C54H33N3OS — CID 166702088

About 4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 166702088) has the molecular formula C54H33N3OS and a molecular weight of 771.95 g/mol. Its IUPAC name is 4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 166702088
• Molecular Formula: C54H33N3OS
• Molecular Weight: 771.95 g/mol
• Exact Mass: 771.23
• IUPAC Name: 4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C1=c2ccccc2=CC(c2nc(-c3cccc4oc5c(-n6c7ccccc7c7cc(-c8ccccc8)c8ccccc8c76)cccc5c34)nc3c2sc2ccccc23)C1
• InChI: InChI=1S/C54H33N3OS/c1-2-15-33(16-3-1)42-31-43-37-19-8-10-24-44(37)57(51(43)38-20-7-6-18-36(38)42)45-25-12-22-40-48-41(23-13-26-46(48)58-52(40)45)54-55-49(35-29-28-32-14-4-5-17-34(32)30-35)53-50(56-54)39-21-9-11-27-47(39)59-53/h1-28,30-31,35H,29H2
• InChIKey: WFXWNSZKDRJAFJ-UHFFFAOYSA-N
• XLogP: 13.08
• 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	771.95
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 166702088) is 4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is C1=c2ccccc2=CC(c2nc(-c3cccc4oc5c(-n6c7ccccc7c7cc(-c8ccccc8)c8ccccc8c76)cccc5c34)nc3c2sc2ccccc23)C1.

What is the InChIKey of 4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is WFXWNSZKDRJAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3OS/c1-2-15-33(16-3-1)42-31-43-37-19-8-10-24-44(37)57(51(43)38-20-7-6-18-36(38)42)45-25-12-22-40-48-41(23-13-26-46(48)58-52(40)45)54-55-49(35-29-28-32-14-4-5-17-34(32)30-35)53-50(56-54)39-21-9-11-27-47(39)59-53/h1-28,30-31,35H,29H2.

What are the key properties of 4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 771.95 g/mol, XLogP of 13.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 166702088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).