4-(4-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine

C48H27N3OS — CID 118551323

About 4-(4-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine

4-(4-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 118551323) has the molecular formula C48H27N3OS and a molecular weight of 693.83 g/mol. Its IUPAC name is 4-(4-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 118551323
• Molecular Formula: C48H27N3OS
• Molecular Weight: 693.83 g/mol
• Exact Mass: 693.19
• IUPAC Name: 4-(4-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc2cc(-c3ccc(-c4nc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)nc5oc6ccccc6c45)cc3)ccc2c1
• InChI: InChI=1S/C48H27N3OS/c1-2-12-31-27-32(26-23-28(31)11-1)29-21-24-30(25-22-29)44-43-36-16-6-9-19-39(36)52-47(43)50-48(49-44)51-38-18-8-5-15-35(38)41-33-13-3-4-14-34(33)42-37-17-7-10-20-40(37)53-46(42)45(41)51/h1-27H
• InChIKey: IKPIJQSNUVSVEN-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-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 4-(4-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 118551323) is 4-(4-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 4-(4-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 4-(4-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc2cc(-c3ccc(-c4nc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)nc5oc6ccccc6c45)cc3)ccc2c1.

What is the InChIKey of 4-(4-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine?

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

What are the key properties of 4-(4-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine?

4-(4-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-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-naphthalen-2-ylphenyl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 118551323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).