4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole

C52H34N6S2Si — CID 158092786

About 4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole

4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 158092786) has the molecular formula C52H34N6S2Si and a molecular weight of 835.11 g/mol. Its IUPAC name is 4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 158092786
• Molecular Formula: C52H34N6S2Si
• Molecular Weight: 835.11 g/mol
• Exact Mass: 834.21
• IUPAC Name: 4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole
• SMILES: Cc1cccc2c1nc1n(-c3ccc4c(c3)Sc3cc(-n5c6ccccc6n6c7cccc(C)c7nc56)ccc3[Si]43c4ccccc4Sc4ccccc43)c3ccccc3n21
• InChI: InChI=1S/C52H34N6S2Si/c1-31-13-11-19-39-49(31)53-51-55(35-15-3-5-17-37(35)57(39)51)33-25-27-47-43(29-33)60-44-30-34(56-36-16-4-6-18-38(36)58-40-20-12-14-32(2)50(40)54-52(56)58)26-28-48(44)61(47)45-23-9-7-21-41(45)59-42-22-8-10-24-46(42)61/h3-30H,1-2H3
• InChIKey: OAJNYIIIAGIGON-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 44.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.11
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole (CID 158092786) is 4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole is Cc1cccc2c1nc1n(-c3ccc4c(c3)Sc3cc(-n5c6ccccc6n6c7cccc(C)c7nc56)ccc3[Si]43c4ccccc4Sc4ccccc43)c3ccccc3n21.

What is the InChIKey of 4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole?

The InChIKey is OAJNYIIIAGIGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N6S2Si/c1-31-13-11-19-39-49(31)53-51-55(35-15-3-5-17-37(35)57(39)51)33-25-27-47-43(29-33)60-44-30-34(56-36-16-4-6-18-38(36)58-40-20-12-14-32(2)50(40)54-52(56)58)26-28-48(44)61(47)45-23-9-7-21-41(45)59-42-22-8-10-24-46(42)61/h3-30H,1-2H3.

What are the key properties of 4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole?

4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 835.11 g/mol, XLogP of 10.10, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 158092786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).