11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C50H42BNOS — CID 176735835

About 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176735835) has the molecular formula C50H42BNOS and a molecular weight of 715.77 g/mol. Its IUPAC name is 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176735835
• Molecular Formula: C50H42BNOS
• Molecular Weight: 715.77 g/mol
• Exact Mass: 715.31
• IUPAC Name: 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CCCCc1c(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4Oc4cc(C(C)(C)C)cc2c43)ccc2sc3ccccc3c12
• InChI: InChI=1S/C50H42BNOS/c1-5-6-19-37-41(25-27-47-48(37)38-20-13-14-21-46(38)54-47)52-42-24-22-34(32-15-9-7-10-16-32)28-39(42)51-40-29-35(33-17-11-8-12-18-33)23-26-44(40)53-45-31-36(50(2,3)4)30-43(52)49(45)51/h7-18,20-31H,5-6,19H2,1-4H3
• InChIKey: DRRUYPZMTTWACE-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.77
LogP ≤ 5	12.43
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 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176735835) is 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CCCCc1c(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4Oc4cc(C(C)(C)C)cc2c43)ccc2sc3ccccc3c12.

What is the InChIKey of 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is DRRUYPZMTTWACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42BNOS/c1-5-6-19-37-41(25-27-47-48(37)38-20-13-14-21-46(38)54-47)52-42-24-22-34(32-15-9-7-10-16-32)28-39(42)51-40-29-35(33-17-11-8-12-18-33)23-26-44(40)53-45-31-36(50(2,3)4)30-43(52)49(45)51/h7-18,20-31H,5-6,19H2,1-4H3.

What are the key properties of 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 715.77 g/mol, XLogP of 12.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176735835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).