5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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

C108H68BN5O — CID 169015172

About 5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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

5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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 169015172) has the molecular formula C108H68BN5O and a molecular weight of 1462.58 g/mol. Its IUPAC name is 5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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: 5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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: 169015172
• Molecular Formula: C108H68BN5O
• Molecular Weight: 1462.58 g/mol
• Exact Mass: 1461.55
• IUPAC Name: 5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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: c1ccc(-c2cc(-c3ccccc3)cc(-c3cc4c5c(c3)N(c3ccccc3-c3ccccc3)c3cc(-c6cccc(-n7c8ccccc8c8ccccc87)c6-n6c7ccccc7c7ccccc76)ccc3B5c3ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5-n5c6ccccc6c6ccccc65)cc3O4)c2)cc1
• InChI: InChI=1S/C108H68BN5O/c1-4-30-69(31-5-1)74-62-75(70-32-6-2-7-33-70)64-76(63-74)77-66-103-106-105(68-77)115-104-67-73(80-46-29-57-101(111-94-50-22-13-39-83(94)84-40-14-23-51-95(84)111)108(80)114-98-54-26-17-43-87(98)88-44-18-27-55-99(88)114)59-61-90(104)109(106)89-60-58-72(65-102(89)112(103)91-47-19-10-36-78(91)71-34-8-3-9-35-71)79-45-28-56-100(110-92-48-20-11-37-81(92)82-38-12-21-49-93(82)110)107(79)113-96-52-24-15-41-85(96)86-42-16-25-53-97(86)113/h1-68H
• InChIKey: LAOZGQDBKXXWOR-UHFFFAOYSA-N
• XLogP: 26.48
• TPSA: 32.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1462.58
LogP ≤ 5	26.48
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 5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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 5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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 169015172) is 5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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 5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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 5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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 c1ccc(-c2cc(-c3ccccc3)cc(-c3cc4c5c(c3)N(c3ccccc3-c3ccccc3)c3cc(-c6cccc(-n7c8ccccc8c8ccccc87)c6-n6c7ccccc7c7ccccc76)ccc3B5c3ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5-n5c6ccccc6c6ccccc65)cc3O4)c2)cc1.

What is the InChIKey of 5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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 LAOZGQDBKXXWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H68BN5O/c1-4-30-69(31-5-1)74-62-75(70-32-6-2-7-33-70)64-76(63-74)77-66-103-106-105(68-77)115-104-67-73(80-46-29-57-101(111-94-50-22-13-39-83(94)84-40-14-23-51-95(84)111)108(80)114-98-54-26-17-43-87(98)88-44-18-27-55-99(88)114)59-61-90(104)109(106)89-60-58-72(65-102(89)112(103)91-47-19-10-36-78(91)71-34-8-3-9-35-71)79-45-28-56-100(110-92-48-20-11-37-81(92)82-38-12-21-49-93(82)110)107(79)113-96-52-24-15-41-85(96)86-42-16-25-53-97(86)113/h1-68H.

What are the key properties of 5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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?

5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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 1462.58 g/mol, XLogP of 26.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-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 169015172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).