8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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

C131H117BN4 — CID 171443798

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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 171443798) has the molecular formula C131H117BN4 and a molecular weight of 1758.22 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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: 171443798
• Molecular Formula: C131H117BN4
• Molecular Weight: 1758.22 g/mol
• Exact Mass: 1756.94
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5C(c5ccccc5)(c5ccc7ccccc7c5)c5ccccc5-6)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C131H117BN4/c1-125(2,3)90-57-65-113-106(72-90)107-73-91(126(4,5)6)58-66-114(107)133(113)97-61-63-111-117(80-97)135(123-102(83-40-24-19-25-41-83)76-95(129(13,14)15)77-103(123)84-42-26-20-27-43-84)119-70-88(99-52-38-53-101-100-51-36-37-54-110(100)131(121(99)101,89-49-32-23-33-50-89)94-56-55-82-39-34-35-48-87(82)69-94)71-120-122(119)132(111)112-64-62-98(134-115-67-59-92(127(7,8)9)74-108(115)109-75-93(128(10,11)12)60-68-116(109)134)81-118(112)136(120)124-104(85-44-28-21-29-45-85)78-96(130(16,17)18)79-105(124)86-46-30-22-31-47-86/h19-81H,1-18H3
• InChIKey: OVRJPGRMJXCZOD-UHFFFAOYSA-N
• XLogP: 33.60
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1758.22
LogP ≤ 5	33.60
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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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 171443798) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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 CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5C(c5ccccc5)(c5ccc7ccccc7c5)c5ccccc5-6)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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 OVRJPGRMJXCZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C131H117BN4/c1-125(2,3)90-57-65-113-106(72-90)107-73-91(126(4,5)6)58-66-114(107)133(113)97-61-63-111-117(80-97)135(123-102(83-40-24-19-25-41-83)76-95(129(13,14)15)77-103(123)84-42-26-20-27-43-84)119-70-88(99-52-38-53-101-100-51-36-37-54-110(100)131(121(99)101,89-49-32-23-33-50-89)94-56-55-82-39-34-35-48-87(82)69-94)71-120-122(119)132(111)112-64-62-98(134-115-67-59-92(127(7,8)9)74-108(115)109-75-93(128(10,11)12)60-68-116(109)134)81-118(112)136(120)124-104(85-44-28-21-29-45-85)78-96(130(16,17)18)79-105(124)86-46-30-22-31-47-86/h19-81H,1-18H3.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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?

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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 1758.22 g/mol, XLogP of 33.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(9-naphthalen-2-yl-9-phenylfluoren-1-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 171443798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).