2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole

C57H35N3S2 — CID 164783470

About 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole

2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole (PubChem CID 164783470) has the molecular formula C57H35N3S2 and a molecular weight of 826.06 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole
• PubChem CID: 164783470
• Molecular Formula: C57H35N3S2
• Molecular Weight: 826.06 g/mol
• Exact Mass: 825.23
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole
• SMILES: c1ccc(N2c3ccccc3C3(c4ccccc4-c4ccc(-c5ccc(-c6cc(-c7nc8ccccc8s7)cc(-c7nc8ccccc8s7)c6)cc5)cc43)c3ccccc32)cc1
• InChI: InChI=1S/C57H35N3S2/c1-2-14-42(15-3-1)60-51-22-10-6-18-46(51)57(47-19-7-11-23-52(47)60)45-17-5-4-16-43(45)44-31-30-38(35-48(44)57)36-26-28-37(29-27-36)39-32-40(55-58-49-20-8-12-24-53(49)61-55)34-41(33-39)56-59-50-21-9-13-25-54(50)62-56/h1-35H
• InChIKey: RYDPTGSBQMNUSP-UHFFFAOYSA-N
• XLogP: 15.72
• TPSA: 29.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.06
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole (CID 164783470) is 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole is c1ccc(N2c3ccccc3C3(c4ccccc4-c4ccc(-c5ccc(-c6cc(-c7nc8ccccc8s7)cc(-c7nc8ccccc8s7)c6)cc5)cc43)c3ccccc32)cc1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole?

The InChIKey is RYDPTGSBQMNUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3S2/c1-2-14-42(15-3-1)60-51-22-10-6-18-46(51)57(47-19-7-11-23-52(47)60)45-17-5-4-16-43(45)44-31-30-38(35-48(44)57)36-26-28-37(29-27-36)39-32-40(55-58-49-20-8-12-24-53(49)61-55)34-41(33-39)56-59-50-21-9-13-25-54(50)62-56/h1-35H.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole?

2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 826.06 g/mol, XLogP of 15.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 164783470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).