11-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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

C102H64BClN6 — CID 169015203

About 11-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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 169015203) has the molecular formula C102H64BClN6 and a molecular weight of 1419.94 g/mol. Its IUPAC name is 11-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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: 169015203
• Molecular Formula: C102H64BClN6
• Molecular Weight: 1419.94 g/mol
• Exact Mass: 1418.50
• IUPAC Name: 11-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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: Clc1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4-n4c5ccccc5c5ccccc54)ccc1B3c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3-n3c4ccccc4c4ccccc43)cc1N2c1ccccc1-c1ccccc1
• InChI: InChI=1S/C102H64BClN6/c104-69-63-98-100-99(64-69)108(85-46-18-8-34-71(85)66-31-5-2-6-32-66)97-62-68(73-44-28-56-95(106-88-49-21-11-37-76(88)77-38-12-22-50-89(77)106)102(73)110-92-53-25-15-41-80(92)81-42-16-26-54-93(81)110)58-60-83(97)103(100)82-59-57-67(61-96(82)107(98)84-45-17-7-33-70(84)65-29-3-1-4-30-65)72-43-27-55-94(105-86-47-19-9-35-74(86)75-36-10-20-48-87(75)105)101(72)109-90-51-23-13-39-78(90)79-40-14-24-52-91(79)109/h1-64H
• InChIKey: LKKGFPIVSHMESE-UHFFFAOYSA-N
• XLogP: 25.48
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1419.94
LogP ≤ 5	25.48
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 11-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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 169015203) is 11-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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 Clc1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4-n4c5ccccc5c5ccccc54)ccc1B3c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3-n3c4ccccc4c4ccccc43)cc1N2c1ccccc1-c1ccccc1.

What is the InChIKey of 11-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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 LKKGFPIVSHMESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H64BClN6/c104-69-63-98-100-99(64-69)108(85-46-18-8-34-71(85)66-31-5-2-6-32-66)97-62-68(73-44-28-56-95(106-88-49-21-11-37-76(88)77-38-12-22-50-89(77)106)102(73)110-92-53-25-15-41-80(92)81-42-16-26-54-93(81)110)58-60-83(97)103(100)82-59-57-67(61-96(82)107(98)84-45-17-7-33-70(84)65-29-3-1-4-30-65)72-43-27-55-94(105-86-47-19-9-35-74(86)75-36-10-20-48-87(75)105)101(72)109-90-51-23-13-39-78(90)79-40-14-24-52-91(79)109/h1-64H.

What are the key properties of 11-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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 1419.94 g/mol, XLogP of 25.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-5,17-bis[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-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 169015203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).