4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine

C₅₆H₃₀N₄OS — CID 163641162

About 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine

4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 163641162) has the molecular formula C₅₆H₃₀N₄OS and a molecular weight of 806.95 g/mol. Its IUPAC name is 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 163641162
• Molecular Formula: C₅₆H₃₀N₄OS
• Molecular Weight: 806.95 g/mol
• Exact Mass: 806.21
• IUPAC Name: 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: c1ccc2cc(-n3c4cccc5c6ccccc6c6cccc7c6c6c(c54)c3ccc6n7-c3nc(-c4cccc5oc6ccccc6c45)c4c(n3)sc3ccccc34)ccc2c1
• InChI: InChI=1S/C56H30N4OS/c1-2-13-32-30-33(27-26-31(32)12-1)59-41-21-9-18-36-34-14-3-4-15-35(34)37-19-10-22-42-50(37)53-44(29-28-43(59)52(53)49(36)41)60(42)56-57-54(51-39-17-6-8-25-47(39)62-55(51)58-56)40-20-11-24-46-48(40)38-16-5-7-23-45(38)61-46/h1-30H/b36-34-,37-35-
• InChIKey: IEJAGKVOLBIVOC-IRBDSUPESA-N
• XLogP: 15.50
• TPSA: 48.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.95
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine (CID 163641162) is 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc2cc(-n3c4cccc5c6ccccc6c6cccc7c6c6c(c54)c3ccc6n7-c3nc(-c4cccc5oc6ccccc6c45)c4c(n3)sc3ccccc34)ccc2c1.

What is the InChIKey of 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is IEJAGKVOLBIVOC-IRBDSUPESA-N. The full InChI is InChI=1S/C56H30N4OS/c1-2-13-32-30-33(27-26-31(32)12-1)59-41-21-9-18-36-34-14-3-4-15-35(34)37-19-10-22-42-50(37)53-44(29-28-43(59)52(53)49(36)41)60(42)56-57-54(51-39-17-6-8-25-47(39)62-55(51)58-56)40-20-11-24-46-48(40)38-16-5-7-23-45(38)61-46/h1-30H/b36-34-,37-35-.

What are the key properties of 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine?

4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 806.95 g/mol, XLogP of 15.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 163641162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163641162 — identifiers, structure, computed properties (public domain)

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