5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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

C122H94BN5 — CID 171425850

About 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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

5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 171425850) has the molecular formula C122H94BN5 and a molecular weight of 1640.94 g/mol. Its IUPAC name is 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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: 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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: 171425850
• Molecular Formula: C122H94BN5
• Molecular Weight: 1640.94 g/mol
• Exact Mass: 1639.76
• IUPAC Name: 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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: CC1(C)CC(C)(C)c2cc(-c3ccc(N4c5cc(-n6c7ccc(-c8ccccc8)cc7c7cc(-c8ccccc8)ccc76)ccc5B5c6ccc(-n7c8ccc(-c9ccccc9)cc8c8cc(-c9ccccc9)ccc87)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CC8(C)C)cc6)c6cc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)cc4c65)cc3)ccc21
• InChI: InChI=1S/C122H94BN5/c1-119(2)75-121(5,6)104-69-89(42-55-102(104)119)82-38-49-91(50-39-82)124-114-71-93(126-110-60-45-85(78-28-16-10-17-29-78)65-98(110)99-66-86(46-61-111(99)126)79-30-18-11-19-31-79)53-57-106(114)123-107-58-54-94(127-112-62-47-87(80-32-20-12-21-33-80)67-100(112)101-68-88(48-63-113(101)127)81-34-22-13-23-35-81)72-115(107)125(92-51-40-83(41-52-92)90-43-56-103-105(70-90)122(7,8)76-120(103,3)4)117-74-95(73-116(124)118(117)123)128-108-37-25-24-36-96(108)97-64-84(44-59-109(97)128)77-26-14-9-15-27-77/h9-74H,75-76H2,1-8H3
• InChIKey: FHHFEWNJBMQELJ-UHFFFAOYSA-N
• XLogP: 30.65
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1640.94
LogP ≤ 5	30.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 171425850) is 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 CC1(C)CC(C)(C)c2cc(-c3ccc(N4c5cc(-n6c7ccc(-c8ccccc8)cc7c7cc(-c8ccccc8)ccc76)ccc5B5c6ccc(-n7c8ccc(-c9ccccc9)cc8c8cc(-c9ccccc9)ccc87)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CC8(C)C)cc6)c6cc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)cc4c65)cc3)ccc21.

What is the InChIKey of 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 FHHFEWNJBMQELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H94BN5/c1-119(2)75-121(5,6)104-69-89(42-55-102(104)119)82-38-49-91(50-39-82)124-114-71-93(126-110-60-45-85(78-28-16-10-17-29-78)65-98(110)99-66-86(46-61-111(99)126)79-30-18-11-19-31-79)53-57-106(114)123-107-58-54-94(127-112-62-47-87(80-32-20-12-21-33-80)67-100(112)101-68-88(48-63-113(101)127)81-34-22-13-23-35-81)72-115(107)125(92-51-40-83(41-52-92)90-43-56-103-105(70-90)122(7,8)76-120(103,3)4)117-74-95(73-116(124)118(117)123)128-108-37-25-24-36-96(108)97-64-84(44-59-109(97)128)77-26-14-9-15-27-77/h9-74H,75-76H2,1-8H3.

What are the key properties of 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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?

5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 1640.94 g/mol, XLogP of 30.65, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 171425850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).