4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole

C53H39N3OSSi — CID 174068705

About 4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole

4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 174068705) has the molecular formula C53H39N3OSSi and a molecular weight of 794.07 g/mol. Its IUPAC name is 4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

• Compound Name: 4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole
• PubChem CID: 174068705
• Molecular Formula: C53H39N3OSSi
• Molecular Weight: 794.07 g/mol
• Exact Mass: 793.26
• IUPAC Name: 4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole
• SMILES: Cc1cc2c(cc1-c1c(C)ccc3c1oc1nc4ccccc4n13)[Si](C)(C)c1ccc(C)c(-c3ccc4c(c3)-c3ccccc3-c3ncccc3-c3ccccc3-4)c1S2
• InChI: InChI=1S/C53H39N3OSSi/c1-30-21-25-46-52(48(30)33-22-23-37-34-13-6-7-14-35(34)39-17-12-26-54-50(39)38-16-9-8-15-36(38)41(37)28-33)58-45-27-32(3)40(29-47(45)59(46,4)5)49-31(2)20-24-44-51(49)57-53-55-42-18-10-11-19-43(42)56(44)53/h6-29H,1-5H3/b37-34-,39-35-,41-36-,50-38+
• InChIKey: RTMSYTOOCCTLGS-IAVXNIDSSA-N
• XLogP: 13.16
• TPSA: 43.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.07
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole?

The IUPAC name of 4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole (CID 174068705) is 4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole.

What is the SMILES notation for 4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole?

The canonical SMILES for 4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole is Cc1cc2c(cc1-c1c(C)ccc3c1oc1nc4ccccc4n13)[Si](C)(C)c1ccc(C)c(-c3ccc4c(c3)-c3ccccc3-c3ncccc3-c3ccccc3-4)c1S2.

What is the InChIKey of 4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole?

The InChIKey is RTMSYTOOCCTLGS-IAVXNIDSSA-N. The full InChI is InChI=1S/C53H39N3OSSi/c1-30-21-25-46-52(48(30)33-22-23-37-34-13-6-7-14-35(34)39-17-12-26-54-50(39)38-16-9-8-15-36(38)41(37)28-33)58-45-27-32(3)40(29-47(45)59(46,4)5)49-31(2)20-24-44-51(49)57-53-55-42-18-10-11-19-43(42)56(44)53/h6-29H,1-5H3/b37-34-,39-35-,41-36-,50-38+.

What are the key properties of 4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole?

4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 794.07 g/mol, XLogP of 13.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-3,7,10,10-tetramethylbenzo[b][1,4]benzothiasilin-2-yl]-3-methylbenzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 174068705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).