4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine

C46H26N4OS — CID 176627571

About 4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine

4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 176627571) has the molecular formula C46H26N4OS and a molecular weight of 682.81 g/mol. Its IUPAC name is 4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 176627571
• Molecular Formula: C46H26N4OS
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.18
• IUPAC Name: 4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc2c(c1)Sc1cccc3c4c5ccccc5n(-c5nc(-c6ccc(-c7cccc8ccccc78)cc6)c6oc7ccccc7c6n5)c4n-2c13
• InChI: InChI=1S/C46H26N4OS/c1-2-13-30-27(11-1)12-9-16-31(30)28-23-25-29(26-24-28)41-44-42(33-15-4-7-20-37(33)51-44)48-46(47-41)50-35-18-5-3-14-32(35)40-34-17-10-22-39-43(34)49(45(40)50)36-19-6-8-21-38(36)52-39/h1-26H
• InChIKey: SPIKBKNEPCTSJL-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 48.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 176627571) is 4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)Sc1cccc3c4c5ccccc5n(-c5nc(-c6ccc(-c7cccc8ccccc78)cc6)c6oc7ccccc7c6n5)c4n-2c13.

What is the InChIKey of 4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is SPIKBKNEPCTSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4OS/c1-2-13-30-27(11-1)12-9-16-31(30)28-23-25-29(26-24-28)41-44-42(33-15-4-7-20-37(33)51-44)48-46(47-41)50-35-18-5-3-14-32(35)40-34-17-10-22-39-43(34)49(45(40)50)36-19-6-8-21-38(36)52-39/h1-26H.

What are the key properties of 4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine?

4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 682.81 g/mol, XLogP of 12.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 176627571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).