11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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

C64H46BN3O — CID 169038371

About 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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 169038371) has the molecular formula C64H46BN3O and a molecular weight of 883.90 g/mol. Its IUPAC name is 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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: 169038371
• Molecular Formula: C64H46BN3O
• Molecular Weight: 883.90 g/mol
• Exact Mass: 883.37
• IUPAC Name: 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-n4c5ccccc5c5ccccc54)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1O2
• InChI: InChI=1S/C64H46BN3O/c1-64(2,3)43-37-59-62-61(38-43)69-60-40-45(67-56-31-16-12-25-50(56)51-26-13-17-32-57(51)67)34-36-53(60)65(62)52-35-33-44(66-54-29-14-10-23-48(54)49-24-11-15-30-55(49)66)39-58(52)68(59)63-46(41-19-6-4-7-20-41)27-18-28-47(63)42-21-8-5-9-22-42/h4-40H,1-3H3
• InChIKey: ANKBWKZWFNLXMV-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 22.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.90
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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 169038371) is 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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 CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-n4c5ccccc5c5ccccc54)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1O2.

What is the InChIKey of 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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 ANKBWKZWFNLXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46BN3O/c1-64(2,3)43-37-59-62-61(38-43)69-60-40-45(67-56-31-16-12-25-50(56)51-26-13-17-32-57(51)67)34-36-53(60)65(62)52-35-33-44(66-54-29-14-10-23-48(54)49-24-11-15-30-55(49)66)39-58(52)68(59)63-46(41-19-6-4-7-20-41)27-18-28-47(63)42-21-8-5-9-22-42/h4-40H,1-3H3.

What are the key properties of 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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 883.90 g/mol, XLogP of 14.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-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 169038371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).