8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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

C128H111BN4 — CID 177093182

About 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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

8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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 177093182) has the molecular formula C128H111BN4 and a molecular weight of 1716.14 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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: 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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: 177093182
• Molecular Formula: C128H111BN4
• Molecular Weight: 1716.14 g/mol
• Exact Mass: 1714.89
• IUPAC Name: 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1cccc(-c3cccc(-c4ccccc4)c3)c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-n2c4ccc(C)cc4c4cc(C)ccc42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(-c2cccc(-c3ccccc3)c2)c1
• InChI: InChI=1S/C128H111BN4/c1-80-49-57-114-108(61-80)109-62-81(2)50-58-115(109)130(114)102-53-55-112-118(78-102)132(123-104(86-37-25-19-26-38-86)74-100(127(11,12)13)76-106(123)94-47-31-45-92(67-94)90-43-29-41-88(65-90)84-33-21-17-22-34-84)120-71-97(96-69-98(125(5,6)7)73-99(70-96)126(8,9)10)72-121-122(120)129(112)113-56-54-103(131-116-59-51-82(3)63-110(116)111-64-83(4)52-60-117(111)131)79-119(113)133(121)124-105(87-39-27-20-28-40-87)75-101(128(14,15)16)77-107(124)95-48-32-46-93(68-95)91-44-30-42-89(66-91)85-35-23-18-24-36-85/h17-79H,1-16H3
• InChIKey: ANBCBFBMOUNIBI-UHFFFAOYSA-N
• XLogP: 33.39
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1716.14
LogP ≤ 5	33.39
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-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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 177093182) is 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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 Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1cccc(-c3cccc(-c4ccccc4)c3)c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-n2c4ccc(C)cc4c4cc(C)ccc42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(-c2cccc(-c3ccccc3)c2)c1.

What is the InChIKey of 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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 ANBCBFBMOUNIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H111BN4/c1-80-49-57-114-108(61-80)109-62-81(2)50-58-115(109)130(114)102-53-55-112-118(78-102)132(123-104(86-37-25-19-26-38-86)74-100(127(11,12)13)76-106(123)94-47-31-45-92(67-94)90-43-29-41-88(65-90)84-33-21-17-22-34-84)120-71-97(96-69-98(125(5,6)7)73-99(70-96)126(8,9)10)72-121-122(120)129(112)113-56-54-103(131-116-59-51-82(3)63-110(116)111-64-83(4)52-60-117(111)131)79-119(113)133(121)124-105(87-39-27-20-28-40-87)75-101(128(14,15)16)77-107(124)95-48-32-46-93(68-95)91-44-30-42-89(66-91)85-35-23-18-24-36-85/h17-79H,1-16H3.

What are the key properties of 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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?

8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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 1716.14 g/mol, XLogP of 33.39, 13 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-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-5,17-bis(3,6-dimethylcarbazol-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 177093182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).