8,14-bis(4-tert-butyl-2-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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

C121H111BN4 — CID 169282264

About 8,14-bis(4-tert-butyl-2-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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 169282264) has the molecular formula C121H111BN4 and a molecular weight of 1632.06 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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: 169282264
• Molecular Formula: C121H111BN4
• Molecular Weight: 1632.06 g/mol
• Exact Mass: 1630.89
• IUPAC Name: 8,14-bis(4-tert-butyl-2-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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: CC(C)(C)c1ccc(N2c3ccc(-c4cccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4)cc3B3c4cc(-c5cccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)c5)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C121H111BN4/c1-115(2,3)83-50-58-104(94(68-83)76-34-22-19-23-35-76)125-110-56-48-80(78-38-32-42-90(64-78)123-106-60-52-85(117(7,8)9)70-96(106)97-71-86(118(10,11)12)53-61-107(97)123)66-102(110)122-103-67-81(79-39-33-43-91(65-79)124-108-62-54-87(119(13,14)15)72-98(108)99-73-88(120(16,17)18)55-63-109(99)124)49-57-111(103)126(105-59-51-84(116(4,5)6)69-95(105)77-36-24-20-25-37-77)113-75-89(74-112(125)114(113)122)121(82-40-26-21-27-41-82)100-46-30-28-44-92(100)93-45-29-31-47-101(93)121/h19-75H,1-18H3
• InChIKey: ZHPWIYCTGNUQHX-UHFFFAOYSA-N
• XLogP: 30.78
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1632.06
LogP ≤ 5	30.78
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-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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 169282264) is 8,14-bis(4-tert-butyl-2-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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 CC(C)(C)c1ccc(N2c3ccc(-c4cccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4)cc3B3c4cc(-c5cccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)c5)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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 ZHPWIYCTGNUQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H111BN4/c1-115(2,3)83-50-58-104(94(68-83)76-34-22-19-23-35-76)125-110-56-48-80(78-38-32-42-90(64-78)123-106-60-52-85(117(7,8)9)70-96(106)97-71-86(118(10,11)12)53-61-107(97)123)66-102(110)122-103-67-81(79-39-33-43-91(65-79)124-108-62-54-87(119(13,14)15)72-98(108)99-73-88(120(16,17)18)55-63-109(99)124)49-57-111(103)126(105-59-51-84(116(4,5)6)69-95(105)77-36-24-20-25-37-77)113-75-89(74-112(125)114(113)122)121(82-40-26-21-27-41-82)100-46-30-28-44-92(100)93-45-29-31-47-101(93)121/h19-75H,1-18H3.

What are the key properties of 8,14-bis(4-tert-butyl-2-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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 1632.06 g/mol, XLogP of 30.78, 10 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-phenylphenyl)-4,18-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-11-(9-phenylfluoren-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 169282264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).