7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole

C32H17N3S2 — CID 129297671

About 7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole

7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole (PubChem CID 129297671) has the molecular formula C32H17N3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole
• PubChem CID: 129297671
• Molecular Formula: C32H17N3S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.09
• IUPAC Name: 7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole
• SMILES: c1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)nc-2c13
• InChI: InChI=1S/C32H17N3S2/c1-4-12-24-18(8-1)21-16-22-19-9-2-5-13-26(19)37-29(22)17-25(21)35(24)32-33-23-11-7-15-28-30(23)31(34-32)20-10-3-6-14-27(20)36-28/h1-17H
• InChIKey: POLXIJTXISJBQM-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole?

The IUPAC name of 7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole (CID 129297671) is 7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole.

What is the SMILES notation for 7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole?

The canonical SMILES for 7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole is c1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)nc-2c13.

What is the InChIKey of 7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole?

The InChIKey is POLXIJTXISJBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N3S2/c1-4-12-24-18(8-1)21-16-22-19-9-2-5-13-26(19)37-29(22)17-25(21)35(24)32-33-23-11-7-15-28-30(23)31(34-32)20-10-3-6-14-27(20)36-28/h1-17H.

What are the key properties of 7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole?

7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 507.64 g/mol, XLogP of 9.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 129297671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).