21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene

C50H28N4S2 — CID 163447462

About 21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene

21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene (PubChem CID 163447462) has the molecular formula C50H28N4S2 and a molecular weight of 748.94 g/mol. Its IUPAC name is 21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene
• PubChem CID: 163447462
• Molecular Formula: C50H28N4S2
• Molecular Weight: 748.94 g/mol
• Exact Mass: 748.18
• IUPAC Name: 21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene
• SMILES: c1ccc(-c2nc3c(nc2-n2c4ccccc4c4ccc(-c5cc6c(c7ccccc57)c5cccc7c5n6-c5ccccc5S7)cc42)sc2ccccc23)cc1
• InChI: InChI=1S/C50H28N4S2/c1-2-13-29(14-3-1)46-49(52-50-47(51-46)35-18-7-10-22-42(35)56-50)54-38-20-8-6-16-32(38)33-26-25-30(27-40(33)54)37-28-41-45(34-17-5-4-15-31(34)37)36-19-12-24-44-48(36)53(41)39-21-9-11-23-43(39)55-44/h1-28H
• InChIKey: BDSMMUWYVTWQMQ-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 35.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.94
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene?

The IUPAC name of 21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene (CID 163447462) is 21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene.

What is the SMILES notation for 21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene?

The canonical SMILES for 21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene is c1ccc(-c2nc3c(nc2-n2c4ccccc4c4ccc(-c5cc6c(c7ccccc57)c5cccc7c5n6-c5ccccc5S7)cc42)sc2ccccc23)cc1.

What is the InChIKey of 21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene?

The InChIKey is BDSMMUWYVTWQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4S2/c1-2-13-29(14-3-1)46-49(52-50-47(51-46)35-18-7-10-22-42(35)56-50)54-38-20-8-6-16-32(38)33-26-25-30(27-40(33)54)37-28-41-45(34-17-5-4-15-31(34)37)36-19-12-24-44-48(36)53(41)39-21-9-11-23-43(39)55-44/h1-28H.

What are the key properties of 21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene?

21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene has a molecular weight of 748.94 g/mol, XLogP of 13.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[9-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)carbazol-2-yl]-8-thia-1-azahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9,11,13(24),14(23),15,17,19,21-undecaene is sourced from PubChem (CID 163447462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).