4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine

C48H27N3OS — CID 118551393

About 4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine

4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 118551393) has the molecular formula C48H27N3OS and a molecular weight of 693.83 g/mol. Its IUPAC name is 4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 118551393
• Molecular Formula: C48H27N3OS
• Molecular Weight: 693.83 g/mol
• Exact Mass: 693.19
• IUPAC Name: 4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6sc7ccccc7c6c6ccccc6c54)nc4oc5ccccc5c34)c3ccccc23)cc1
• InChI: InChI=1S/C48H27N3OS/c1-2-14-28(15-3-1)29-26-27-33(31-17-5-4-16-30(29)31)44-42-36-21-9-12-24-39(36)52-47(42)50-48(49-44)51-38-23-11-8-20-35(38)43-45(51)34-19-7-6-18-32(34)41-37-22-10-13-25-40(37)53-46(41)43/h1-27H
• InChIKey: BERHLTNSDLKTHN-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.83
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 118551393) is 4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6sc7ccccc7c6c6ccccc6c54)nc4oc5ccccc5c34)c3ccccc23)cc1.

What is the InChIKey of 4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is BERHLTNSDLKTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3OS/c1-2-14-28(15-3-1)29-26-27-33(31-17-5-4-16-30(29)31)44-42-36-21-9-12-24-39(36)52-47(42)50-48(49-44)51-38-23-11-8-20-35(38)43-45(51)34-19-7-6-18-32(34)41-37-22-10-13-25-40(37)53-46(41)43/h1-27H.

What are the key properties of 4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine?

4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 693.83 g/mol, XLogP of 13.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-phenylnaphthalen-1-yl)-2-(24-thia-9-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-9-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 118551393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).