22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

C48H27N3S2 — CID 126621521

About 22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 126621521) has the molecular formula C48H27N3S2 and a molecular weight of 709.90 g/mol. Its IUPAC name is 22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• PubChem CID: 126621521
• Molecular Formula: C48H27N3S2
• Molecular Weight: 709.90 g/mol
• Exact Mass: 709.16
• IUPAC Name: 22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• SMILES: c1ccc2c(-c3ccc(-c4nc(-n5c6ccccc6c6cc7ccc8sc9ccccc9c8c7cc65)nc5c4sc4ccccc45)cc3)cccc2c1
• InChI: InChI=1S/C48H27N3S2/c1-2-12-32-28(10-1)11-9-16-33(32)29-20-22-30(23-21-29)45-47-46(36-15-5-8-19-42(36)53-47)50-48(49-45)51-39-17-6-3-13-34(39)38-26-31-24-25-43-44(37(31)27-40(38)51)35-14-4-7-18-41(35)52-43/h1-27H
• InChIKey: ALRSJVUTSRWCNI-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.90
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (CID 126621521) is 22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is c1ccc2c(-c3ccc(-c4nc(-n5c6ccccc6c6cc7ccc8sc9ccccc9c8c7cc65)nc5c4sc4ccccc45)cc3)cccc2c1.

What is the InChIKey of 22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The InChIKey is ALRSJVUTSRWCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3S2/c1-2-12-32-28(10-1)11-9-16-33(32)29-20-22-30(23-21-29)45-47-46(36-15-5-8-19-42(36)53-47)50-48(49-45)51-39-17-6-3-13-34(39)38-26-31-24-25-43-44(37(31)27-40(38)51)35-14-4-7-18-41(35)52-43/h1-27H.

What are the key properties of 22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 709.90 g/mol, XLogP of 13.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 126621521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).