2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole

C50H26N4OS3 — CID 146407370

About 2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole

2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole (PubChem CID 146407370) has the molecular formula C50H26N4OS3 and a molecular weight of 794.99 g/mol. Its IUPAC name is 2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
• PubChem CID: 146407370
• Molecular Formula: C50H26N4OS3
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.13
• IUPAC Name: 2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
• SMILES: c1ccc2oc(-n3c4cccc(-c5ccc6sc(-n7c8ccccc8c8ccc9c%10ccccc%10sc9c87)nc6c5)c4c4ccc5c6ccccc6sc5c43)nc2c1
• InChI: InChI=1S/C50H26N4OS3/c1-5-15-38-29(10-1)32-21-22-33-30-11-2-7-18-41(30)56-47(33)45(32)54(38)50-52-37-26-27(20-25-43(37)58-50)28-13-9-16-39-44(28)35-24-23-34-31-12-3-8-19-42(31)57-48(34)46(35)53(39)49-51-36-14-4-6-17-40(36)55-49/h1-26H
• InChIKey: IIMVYXQCVGENTC-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 48.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole (CID 146407370) is 2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole is c1ccc2oc(-n3c4cccc(-c5ccc6sc(-n7c8ccccc8c8ccc9c%10ccccc%10sc9c87)nc6c5)c4c4ccc5c6ccccc6sc5c43)nc2c1.

What is the InChIKey of 2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?

The InChIKey is IIMVYXQCVGENTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N4OS3/c1-5-15-38-29(10-1)32-21-22-33-30-11-2-7-18-41(30)56-47(33)45(32)54(38)50-52-37-26-27(20-25-43(37)58-50)28-13-9-16-39-44(28)35-24-23-34-31-12-3-8-19-42(31)57-48(34)46(35)53(39)49-51-36-14-4-6-17-40(36)55-49/h1-26H.

What are the key properties of 2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole?

2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole has a molecular weight of 794.99 g/mol, XLogP of 15.03, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzothiazol-5-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole is sourced from PubChem (CID 146407370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).