11-tert-butyl-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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

C78H63BN4O2 — CID 176736103

About 11-tert-butyl-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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 176736103) has the molecular formula C78H63BN4O2 and a molecular weight of 1099.20 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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: 176736103
• Molecular Formula: C78H63BN4O2
• Molecular Weight: 1099.20 g/mol
• Exact Mass: 1098.50
• IUPAC Name: 11-tert-butyl-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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: CCCCc1ccc2oc3ccccc3c2c1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3c(CCCC)ccc4oc5ccccc5c34)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C78H63BN4O2/c1-6-8-22-48-36-42-71-73(57-28-14-20-34-69(57)84-71)76(48)82-65-46-51(80-61-30-16-10-24-53(61)54-25-11-17-31-62(54)80)38-40-59(65)79-60-41-39-52(81-63-32-18-12-26-55(63)56-27-13-19-33-64(56)81)47-66(60)83(68-45-50(78(3,4)5)44-67(82)75(68)79)77-49(23-9-7-2)37-43-72-74(77)58-29-15-21-35-70(58)85-72/h10-21,24-47H,6-9,22-23H2,1-5H3
• InChIKey: BBJZLKBLHQIBLV-UHFFFAOYSA-N
• XLogP: 19.74
• TPSA: 42.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.20
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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 176736103) is 11-tert-butyl-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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 CCCCc1ccc2oc3ccccc3c2c1N1c2cc(-n3c4ccccc4c4ccccc43)ccc2B2c3ccc(-n4c5ccccc5c5ccccc54)cc3N(c3c(CCCC)ccc4oc5ccccc5c34)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 11-tert-butyl-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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 BBJZLKBLHQIBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H63BN4O2/c1-6-8-22-48-36-42-71-73(57-28-14-20-34-69(57)84-71)76(48)82-65-46-51(80-61-30-16-10-24-53(61)54-25-11-17-31-62(54)80)38-40-59(65)79-60-41-39-52(81-63-32-18-12-26-55(63)56-27-13-19-33-64(56)81)47-66(60)83(68-45-50(78(3,4)5)44-67(82)75(68)79)77-49(23-9-7-2)37-43-72-74(77)58-29-15-21-35-70(58)85-72/h10-21,24-47H,6-9,22-23H2,1-5H3.

What are the key properties of 11-tert-butyl-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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 1099.20 g/mol, XLogP of 19.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(2-butyldibenzofuran-1-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-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 176736103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).