4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine

C44H23N3O2S — CID 118551427

About 4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine

4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118551427) has the molecular formula C44H23N3O2S and a molecular weight of 657.75 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 118551427
• Molecular Formula: C44H23N3O2S
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.15
• IUPAC Name: 4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)nc4c3oc3ccccc34)cccc12
• InChI: InChI=1S/C44H23N3O2S/c1-2-14-27-25(13-1)36-28-15-3-7-20-32(28)47(40(36)37-30-17-6-10-23-35(30)50-43(27)37)44-45-38-29-16-5-9-22-34(29)49-42(38)39(46-44)31-19-11-18-26-24-12-4-8-21-33(24)48-41(26)31/h1-23H
• InChIKey: VZZVOSJNCQLVCX-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 56.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 118551427) is 4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)nc4c3oc3ccccc34)cccc12.

What is the InChIKey of 4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is VZZVOSJNCQLVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N3O2S/c1-2-14-27-25(13-1)36-28-15-3-7-20-32(28)47(40(36)37-30-17-6-10-23-35(30)50-43(27)37)44-45-38-29-16-5-9-22-34(29)49-42(38)39(46-44)31-19-11-18-26-24-12-4-8-21-33(24)48-41(26)31/h1-23H.

What are the key properties of 4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?

4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 657.75 g/mol, XLogP of 12.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118551427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).