2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole

C60H48N6S2 — CID 21301884

About 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole

2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole (PubChem CID 21301884) has the molecular formula C60H48N6S2 and a molecular weight of 917.22 g/mol. Its IUPAC name is 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole
• PubChem CID: 21301884
• Molecular Formula: C60H48N6S2
• Molecular Weight: 917.22 g/mol
• Exact Mass: 916.34
• IUPAC Name: 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole
• SMILES: c1ccc2sc(-c3c(-c4cc5c6c(c4)CCCN6CCC5)n(-c4ccc(-n5c(-c6cc7c8c(c6)CCCN8CCC7)c(-c6nc7ccccc7s6)c6ccccc65)cc4)c4ccccc34)nc2c1
• InChI: InChI=1S/C60H48N6S2/c1-5-21-49-45(17-1)53(59-61-47-19-3-7-23-51(47)67-59)57(41-33-37-13-9-29-63-30-10-14-38(34-41)55(37)63)65(49)43-25-27-44(28-26-43)66-50-22-6-2-18-46(50)54(60-62-48-20-4-8-24-52(48)68-60)58(66)42-35-39-15-11-31-64-32-12-16-40(36-42)56(39)64/h1-8,17-28,33-36H,9-16,29-32H2
• InChIKey: SWWOCHISUFITIX-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 42.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.22
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole?

The IUPAC name of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole (CID 21301884) is 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole is c1ccc2sc(-c3c(-c4cc5c6c(c4)CCCN6CCC5)n(-c4ccc(-n5c(-c6cc7c8c(c6)CCCN8CCC7)c(-c6nc7ccccc7s6)c6ccccc65)cc4)c4ccccc34)nc2c1.

What is the InChIKey of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole?

The InChIKey is SWWOCHISUFITIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N6S2/c1-5-21-49-45(17-1)53(59-61-47-19-3-7-23-51(47)67-59)57(41-33-37-13-9-29-63-30-10-14-38(34-41)55(37)63)65(49)43-25-27-44(28-26-43)66-50-22-6-2-18-46(50)54(60-62-48-20-4-8-24-52(48)68-60)58(66)42-35-39-15-11-31-64-32-12-16-40(36-42)56(39)64/h1-8,17-28,33-36H,9-16,29-32H2.

What are the key properties of 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole?

2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole has a molecular weight of 917.22 g/mol, XLogP of 14.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-[4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-(1,3-benzothiazol-2-yl)indol-1-yl]phenyl]indol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 21301884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).