14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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

C83H84BNO2 — CID 172518639

About 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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 172518639) has the molecular formula C83H84BNO2 and a molecular weight of 1138.40 g/mol. Its IUPAC name is 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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: 172518639
• Molecular Formula: C83H84BNO2
• Molecular Weight: 1138.40 g/mol
• Exact Mass: 1137.66
• IUPAC Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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)Oc2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4O5)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C83H84BNO2/c1-78(2,3)59-38-56(39-60(47-59)79(4,5)6)54-32-35-68-70(43-54)85(77-64(51-26-20-18-21-27-51)49-63(82(13,14)15)50-65(77)52-28-22-19-23-29-52)71-44-58(53-34-37-73-67(42-53)83(16,17)66-30-24-25-31-72(66)86-73)46-75-76(71)84(68)69-36-33-55(45-74(69)87-75)57-40-61(80(7,8)9)48-62(41-57)81(10,11)12/h18-50H,1-17H3
• InChIKey: OZKZXEWMDDLDES-UHFFFAOYSA-N
• XLogP: 21.35
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.40
LogP ≤ 5	21.35
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)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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 172518639) is 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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)Oc2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4O5)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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 OZKZXEWMDDLDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H84BNO2/c1-78(2,3)59-38-56(39-60(47-59)79(4,5)6)54-32-35-68-70(43-54)85(77-64(51-26-20-18-21-27-51)49-63(82(13,14)15)50-65(77)52-28-22-19-23-29-52)71-44-58(53-34-37-73-67(42-53)83(16,17)66-30-24-25-31-72(66)86-73)46-75-76(71)84(68)69-36-33-55(45-74(69)87-75)57-40-61(80(7,8)9)48-62(41-57)81(10,11)12/h18-50H,1-17H3.

What are the key properties of 14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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 1138.40 g/mol, XLogP of 21.35, 6 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)-5,17-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylxanthen-2-yl)-8-oxa-14-aza-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 172518639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).