2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole

C50H26N4O2S2 — CID 137458508

About 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole

2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole (PubChem CID 137458508) has the molecular formula C50H26N4O2S2 and a molecular weight of 778.92 g/mol. Its IUPAC name is 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole
• PubChem CID: 137458508
• Molecular Formula: C50H26N4O2S2
• Molecular Weight: 778.92 g/mol
• Exact Mass: 778.15
• IUPAC Name: 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole
• SMILES: c1ccc2oc(-n3c4ccc(-c5ccc6oc(-n7c8ccccc8c8c9sc%10ccccc%10c9ccc87)nc6c5)cc4c4ccc5sc6ccccc6c5c43)nc2c1
• InChI: InChI=1S/C50H26N4O2S2/c1-5-13-37-32(10-1)45-39(22-19-31-29-9-2-7-15-42(29)58-48(31)45)53(37)49-52-36-26-28(18-23-41(36)56-49)27-17-21-38-34(25-27)30-20-24-44-46(33-11-3-8-16-43(33)57-44)47(30)54(38)50-51-35-12-4-6-14-40(35)55-50/h1-26H
• InChIKey: QYBJMNDDXSMISU-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 61.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.92
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole?

The IUPAC name of 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole (CID 137458508) is 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole?

The canonical SMILES for 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole is c1ccc2oc(-n3c4ccc(-c5ccc6oc(-n7c8ccccc8c8c9sc%10ccccc%10c9ccc87)nc6c5)cc4c4ccc5sc6ccccc6c5c43)nc2c1.

What is the InChIKey of 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole?

The InChIKey is QYBJMNDDXSMISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N4O2S2/c1-5-13-37-32(10-1)45-39(22-19-31-29-9-2-7-15-42(29)58-48(31)45)53(37)49-52-36-26-28(18-23-41(36)56-49)27-17-21-38-34(25-27)30-20-24-44-46(33-11-3-8-16-43(33)57-44)47(30)54(38)50-51-35-12-4-6-14-40(35)55-50/h1-26H.

What are the key properties of 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole?

2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole has a molecular weight of 778.92 g/mol, XLogP of 14.57, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-[12-(1,3-benzoxazol-2-yl)-[1]benzothiolo[3,2-a]carbazol-9-yl]-1,3-benzoxazole is sourced from PubChem (CID 137458508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).