8,14-bis(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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

C83H87BN2 — CID 166005698

About 8,14-bis(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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 166005698) has the molecular formula C83H87BN2 and a molecular weight of 1123.43 g/mol. Its IUPAC name is 8,14-bis(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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: 166005698
• Molecular Formula: C83H87BN2
• Molecular Weight: 1123.43 g/mol
• Exact Mass: 1122.70
• IUPAC Name: 8,14-bis(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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: Cc1cc(C)c(-c2cc3c4c(c2)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(-c5c(C)cc(-c6ccccc6)cc5C)ccc2B4c2ccc(-c4c(C)cc(-c5ccccc5)cc4C)cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1
• InChI: InChI=1S/C83H87BN2/c1-50-34-51(2)78(52(3)35-50)63-42-74-79-75(43-63)86(69-48-66(82(14,15)16)45-67(49-69)83(17,18)19)73-41-60(77-55(6)38-62(39-56(77)7)58-28-24-21-25-29-58)31-33-71(73)84(79)70-32-30-59(76-53(4)36-61(37-54(76)5)57-26-22-20-23-27-57)40-72(70)85(74)68-46-64(80(8,9)10)44-65(47-68)81(11,12)13/h20-49H,1-19H3
• InChIKey: QEFAQMYPXMLETJ-UHFFFAOYSA-N
• XLogP: 21.45
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.43
LogP ≤ 5	21.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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 166005698) is 8,14-bis(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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 Cc1cc(C)c(-c2cc3c4c(c2)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(-c5c(C)cc(-c6ccccc6)cc5C)ccc2B4c2ccc(-c4c(C)cc(-c5ccccc5)cc4C)cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1.

What is the InChIKey of 8,14-bis(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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 QEFAQMYPXMLETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H87BN2/c1-50-34-51(2)78(52(3)35-50)63-42-74-79-75(43-63)86(69-48-66(82(14,15)16)45-67(49-69)83(17,18)19)73-41-60(77-55(6)38-62(39-56(77)7)58-28-24-21-25-29-58)31-33-71(73)84(79)70-32-30-59(76-53(4)36-61(37-54(76)5)57-26-22-20-23-27-57)40-72(70)85(74)68-46-64(80(8,9)10)44-65(47-68)81(11,12)13/h20-49H,1-19H3.

What are the key properties of 8,14-bis(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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 1123.43 g/mol, XLogP of 21.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-11-(2,4,6-trimethylphenyl)-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 166005698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).