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

C121H106BN3 — CID 171443813

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

14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(9-naphthalen-1-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 171443813) has the molecular formula C121H106BN3 and a molecular weight of 1613.01 g/mol. Its IUPAC name is 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(9-naphthalen-1-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: 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(9-naphthalen-1-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: 171443813
• Molecular Formula: C121H106BN3
• Molecular Weight: 1613.01 g/mol
• Exact Mass: 1611.85
• IUPAC Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(9-naphthalen-1-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(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cccc5c4C(c4ccccc4)(c4cccc6ccccc46)c4ccccc4-5)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2c(-c3ccccc3)cccc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C121H106BN3/c1-116(2,3)86-59-64-106-100(72-86)101-73-87(117(4,5)6)60-65-107(101)123(106)91-61-63-105-109(76-91)125(114-94(78-38-21-16-22-39-78)53-37-54-95(114)79-40-23-17-24-41-79)111-70-84(93-52-36-55-97-96-51-33-34-56-103(96)121(112(93)97,85-48-29-20-30-49-85)102-57-35-47-77-46-31-32-50-92(77)102)69-110-113(111)122(105)104-62-58-82(83-66-88(118(7,8)9)71-89(67-83)119(10,11)12)68-108(104)124(110)115-98(80-42-25-18-26-43-80)74-90(120(13,14)15)75-99(115)81-44-27-19-28-45-81/h16-76H,1-15H3
• InChIKey: MBUDXVBFGMMIAK-UHFFFAOYSA-N
• XLogP: 30.87
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1613.01
LogP ≤ 5	30.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(9-naphthalen-1-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 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(9-naphthalen-1-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 171443813) is 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(9-naphthalen-1-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 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(9-naphthalen-1-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 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(9-naphthalen-1-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(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cccc5c4C(c4ccccc4)(c4cccc6ccccc46)c4ccccc4-5)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2c(-c3ccccc3)cccc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(9-naphthalen-1-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 MBUDXVBFGMMIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H106BN3/c1-116(2,3)86-59-64-106-100(72-86)101-73-87(117(4,5)6)60-65-107(101)123(106)91-61-63-105-109(76-91)125(114-94(78-38-21-16-22-39-78)53-37-54-95(114)79-40-23-17-24-41-79)111-70-84(93-52-36-55-97-96-51-33-34-56-103(96)121(112(93)97,85-48-29-20-30-49-85)102-57-35-47-77-46-31-32-50-92(77)102)69-110-113(111)122(105)104-62-58-82(83-66-88(118(7,8)9)71-89(67-83)119(10,11)12)68-108(104)124(110)115-98(80-42-25-18-26-43-80)74-90(120(13,14)15)75-99(115)81-44-27-19-28-45-81/h16-76H,1-15H3.

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

14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(9-naphthalen-1-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 1613.01 g/mol, XLogP of 30.87, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-11-(9-naphthalen-1-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 171443813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).