12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole

C40H23N3S — CID 138569003

About 12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole

12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 138569003) has the molecular formula C40H23N3S and a molecular weight of 577.71 g/mol. Its IUPAC name is 12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 138569003
• Molecular Formula: C40H23N3S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.16
• IUPAC Name: 12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole
• SMILES: c1ccc2c(c1)-c1ccccc1-c1cnc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc1-c1ccccc1-2
• InChI: InChI=1S/C40H23N3S/c1-2-12-25-24(11-1)26-13-3-4-15-28(26)33-23-41-40(42-38(33)30-17-6-5-14-27(25)30)43-34-19-9-7-16-29(34)31-21-22-36-37(39(31)43)32-18-8-10-20-35(32)44-36/h1-23H/b26-24-,27-25-,33-28-,38-30+
• InChIKey: QQOSOXWVNMTXCR-SWPUMATGSA-N
• XLogP: 10.92
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole?

The IUPAC name of 12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole (CID 138569003) is 12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole.

What is the SMILES notation for 12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole?

The canonical SMILES for 12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole is c1ccc2c(c1)-c1ccccc1-c1cnc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc1-c1ccccc1-2.

What is the InChIKey of 12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole?

The InChIKey is QQOSOXWVNMTXCR-SWPUMATGSA-N. The full InChI is InChI=1S/C40H23N3S/c1-2-12-25-24(11-1)26-13-3-4-15-28(26)33-23-41-40(42-38(33)30-17-6-5-14-27(25)30)43-34-19-9-7-16-29(34)31-21-22-36-37(39(31)43)32-18-8-10-20-35(32)44-36/h1-23H/b26-24-,27-25-,33-28-,38-30+.

What are the key properties of 12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole?

12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 577.71 g/mol, XLogP of 10.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 138569003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).