22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene

C58H37N3S2 — CID 145004139

About 22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene

22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene (PubChem CID 145004139) has the molecular formula C58H37N3S2 and a molecular weight of 840.09 g/mol. Its IUPAC name is 22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene.

Molecular Properties

• Compound Name: 22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene
• PubChem CID: 145004139
• Molecular Formula: C58H37N3S2
• Molecular Weight: 840.09 g/mol
• Exact Mass: 839.24
• IUPAC Name: 22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene
• SMILES: c1ccc(N2c3ccccc3-c3c(n(-c4cccc5c4sc4c(N6c7ccccc7CCc7ccc8c(sc9ccccc98)c76)cccc45)c4ccccc34)-c3ccccc32)cc1
• InChI: InChI=1S/C58H37N3S2/c1-2-17-38(18-3-1)59-47-26-10-5-20-43(47)53-44-21-6-11-27-48(44)61(55(53)45-22-7-12-28-49(45)59)51-30-15-24-41-40-23-14-29-50(56(40)63-57(41)51)60-46-25-9-4-16-36(46)32-33-37-34-35-42-39-19-8-13-31-52(39)62-58(42)54(37)60/h1-31,34-35H,32-33H2
• InChIKey: QXZJUCGAHBTIFS-UHFFFAOYSA-N
• XLogP: 17.05
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.09
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?

The IUPAC name of 22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene (CID 145004139) is 22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene.

What is the SMILES notation for 22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?

The canonical SMILES for 22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene is c1ccc(N2c3ccccc3-c3c(n(-c4cccc5c4sc4c(N6c7ccccc7CCc7ccc8c(sc9ccccc98)c76)cccc45)c4ccccc34)-c3ccccc32)cc1.

What is the InChIKey of 22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?

The InChIKey is QXZJUCGAHBTIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3S2/c1-2-17-38(18-3-1)59-47-26-10-5-20-43(47)53-44-21-6-11-27-48(44)61(55(53)45-22-7-12-28-49(45)59)51-30-15-24-41-40-23-14-29-50(56(40)63-57(41)51)60-46-25-9-4-16-36(46)32-33-37-34-35-42-39-19-8-13-31-52(39)62-58(42)54(37)60/h1-31,34-35H,32-33H2.

What are the key properties of 22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?

22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene has a molecular weight of 840.09 g/mol, XLogP of 17.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene is sourced from PubChem (CID 145004139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).