14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C43H28BNOSSi — CID 161386036

About 14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 161386036) has the molecular formula C43H28BNOSSi and a molecular weight of 645.67 g/mol. Its IUPAC name is 14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 161386036
• Molecular Formula: C43H28BNOSSi
• Molecular Weight: 645.67 g/mol
• Exact Mass: 645.18
• IUPAC Name: 14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)sc1ccccc14)c1cccc4c1B3c1c(cccc1[Si]4(c1ccccc1)c1ccccc1)O2
• InChI: InChI=1S/C43H28BNOSSi/c1-27-24-34-41-36(25-27)46-35-18-11-21-40-43(35)44(41)42-33(45(34)28-22-23-32-31-16-8-9-19-37(31)47-38(32)26-28)17-10-20-39(42)48(40,29-12-4-2-5-13-29)30-14-6-3-7-15-30/h2-26H,1H3
• InChIKey: UWKJPYCAXAMZNE-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.67
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 161386036) is 14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)sc1ccccc14)c1cccc4c1B3c1c(cccc1[Si]4(c1ccccc1)c1ccccc1)O2.

What is the InChIKey of 14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is UWKJPYCAXAMZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28BNOSSi/c1-27-24-34-41-36(25-27)46-35-18-11-21-40-43(35)44(41)42-33(45(34)28-22-23-32-31-16-8-9-19-37(31)47-38(32)26-28)17-10-20-39(42)48(40,29-12-4-2-5-13-29)30-14-6-3-7-15-30/h2-26H,1H3.

What are the key properties of 14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 645.67 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-dibenzothiophen-3-yl-11-methyl-22,22-diphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 161386036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).