22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

C52H27N3OS2 — CID 126621770

About 22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (PubChem CID 126621770) has the molecular formula C52H27N3OS2 and a molecular weight of 773.94 g/mol. Its IUPAC name is 22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
• PubChem CID: 126621770
• Molecular Formula: C52H27N3OS2
• Molecular Weight: 773.94 g/mol
• Exact Mass: 773.16
• IUPAC Name: 22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
• SMILES: c1ccc2c(c1)ccc1oc3ccc(-c4nc(-n5c6ccccc6c6cc7ccc8c9ccccc9sc8c7cc65)c5sc6ccc7ccccc7c6c5n4)cc3c12
• InChI: InChI=1S/C52H27N3OS2/c1-3-11-32-28(9-1)18-23-43-46(32)39-26-31(19-22-42(39)56-43)51-53-48-47-33-12-4-2-10-29(33)20-24-45(47)58-50(48)52(54-51)55-40-15-7-5-13-34(40)38-25-30-17-21-36-35-14-6-8-16-44(35)57-49(36)37(30)27-41(38)55/h1-27H
• InChIKey: RHFABSLPUXLHDR-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 43.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.94
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (CID 126621770) is 22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is c1ccc2c(c1)ccc1oc3ccc(-c4nc(-n5c6ccccc6c6cc7ccc8c9ccccc9sc8c7cc65)c5sc6ccc7ccccc7c6c5n4)cc3c12.

What is the InChIKey of 22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?

The InChIKey is RHFABSLPUXLHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H27N3OS2/c1-3-11-32-28(9-1)18-23-43-46(32)39-26-31(19-22-42(39)56-43)51-53-48-47-33-12-4-2-10-29(33)20-24-45(47)58-50(48)52(54-51)55-40-15-7-5-13-34(40)38-25-30-17-21-36-35-14-6-8-16-44(35)57-49(36)37(30)27-41(38)55/h1-27H.

What are the key properties of 22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?

22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene has a molecular weight of 773.94 g/mol, XLogP of 15.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 126621770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).