24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

C52H26ClN3S3 — CID 137421617

About 24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (PubChem CID 137421617) has the molecular formula C52H26ClN3S3 and a molecular weight of 824.45 g/mol. Its IUPAC name is 24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• PubChem CID: 137421617
• Molecular Formula: C52H26ClN3S3
• Molecular Weight: 824.45 g/mol
• Exact Mass: 823.10
• IUPAC Name: 24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
• SMILES: Clc1nc(-c2ccc3sc4ccc(-n5c6ccccc6c6c7ccccc7c7sc8ccccc8c7c65)cc4c3c2)c2sc3c4ccccc4c4ccccc4c3c2n1
• InChI: InChI=1S/C52H26ClN3S3/c53-52-54-46(51-47(55-52)44-31-13-3-1-11-29(31)30-12-2-5-15-33(30)49(44)59-51)27-21-23-41-37(25-27)38-26-28(22-24-42(38)57-41)56-39-19-9-7-17-35(39)43-32-14-4-6-16-34(32)50-45(48(43)56)36-18-8-10-20-40(36)58-50/h1-26H
• InChIKey: RGEVKMTZTHZILE-UHFFFAOYSA-N
• XLogP: 16.46
• TPSA: 30.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.45
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The IUPAC name of 24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (CID 137421617) is 24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The canonical SMILES for 24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is Clc1nc(-c2ccc3sc4ccc(-n5c6ccccc6c6c7ccccc7c7sc8ccccc8c7c65)cc4c3c2)c2sc3c4ccccc4c4ccccc4c3c2n1.

What is the InChIKey of 24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

The InChIKey is RGEVKMTZTHZILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26ClN3S3/c53-52-54-46(51-47(55-52)44-31-13-3-1-11-29(31)30-12-2-5-15-33(30)49(44)59-51)27-21-23-41-37(25-27)38-26-28(22-24-42(38)57-41)56-39-19-9-7-17-35(39)43-32-14-4-6-16-34(32)50-45(48(43)56)36-18-8-10-20-40(36)58-50/h1-26H.

What are the key properties of 24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?

24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene has a molecular weight of 824.45 g/mol, XLogP of 16.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 137421617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).