5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole

C62H35N5OS2 — CID 148958797

About 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole

5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole (PubChem CID 148958797) has the molecular formula C62H35N5OS2 and a molecular weight of 930.13 g/mol. Its IUPAC name is 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole
• PubChem CID: 148958797
• Molecular Formula: C62H35N5OS2
• Molecular Weight: 930.13 g/mol
• Exact Mass: 929.23
• IUPAC Name: 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole
• SMILES: c1ccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc3nc(-c4cc5c6ccccc6sc5c5c4c4ccccc4n5-c4ccc5c(c4)ncn5-c4ccccc4)oc23)cc1
• InChI: InChI=1S/C62H35N5OS2/c1-3-15-36(16-4-1)46-31-39(67-51-23-11-7-19-40(51)43-28-29-44-41-20-9-13-25-54(41)69-60(44)57(43)67)33-50-59(46)68-62(64-50)48-34-47-42-21-10-14-26-55(42)70-61(47)58-56(48)45-22-8-12-24-52(45)66(58)38-27-30-53-49(32-38)63-35-65(53)37-17-5-2-6-18-37/h1-35H
• InChIKey: PRJYXCBCHHSIMV-UHFFFAOYSA-N
• XLogP: 17.43
• TPSA: 53.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.13
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole?

The IUPAC name of 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole (CID 148958797) is 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole.

What is the SMILES notation for 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole?

The canonical SMILES for 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole is c1ccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc3nc(-c4cc5c6ccccc6sc5c5c4c4ccccc4n5-c4ccc5c(c4)ncn5-c4ccccc4)oc23)cc1.

What is the InChIKey of 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole?

The InChIKey is PRJYXCBCHHSIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H35N5OS2/c1-3-15-36(16-4-1)46-31-39(67-51-23-11-7-19-40(51)43-28-29-44-41-20-9-13-25-54(41)69-60(44)57(43)67)33-50-59(46)68-62(64-50)48-34-47-42-21-10-14-26-55(42)70-61(47)58-56(48)45-22-8-12-24-52(45)66(58)38-27-30-53-49(32-38)63-35-65(53)37-17-5-2-6-18-37/h1-35H.

What are the key properties of 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole?

5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole has a molecular weight of 930.13 g/mol, XLogP of 17.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-7-phenyl-2-[12-(1-phenylbenzimidazol-5-yl)-[1]benzothiolo[2,3-a]carbazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 148958797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).