11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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

C82H61BN2 — CID 177078388

About 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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

11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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 177078388) has the molecular formula C82H61BN2 and a molecular weight of 1085.22 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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: 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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: 177078388
• Molecular Formula: C82H61BN2
• Molecular Weight: 1085.22 g/mol
• Exact Mass: 1084.49
• IUPAC Name: 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C82H61BN2/c1-82(2,3)68-54-77-79-78(55-68)85(81-71(61-37-21-9-22-38-61)43-26-44-72(81)62-39-23-10-24-40-62)76-48-46-64(67-50-65(57-29-13-5-14-30-57)49-66(51-67)58-31-15-6-16-32-58)53-74(76)83(79)73-52-63(56-27-11-4-12-28-56)45-47-75(73)84(77)80-69(59-33-17-7-18-34-59)41-25-42-70(80)60-35-19-8-20-36-60/h4-55H,1-3H3
• InChIKey: YXFDRAUJHHPTQT-UHFFFAOYSA-N
• XLogP: 20.40
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.22
LogP ≤ 5	20.40
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 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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 177078388) is 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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 YXFDRAUJHHPTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H61BN2/c1-82(2,3)68-54-77-79-78(55-68)85(81-71(61-37-21-9-22-38-61)43-26-44-72(81)62-39-23-10-24-40-62)76-48-46-64(67-50-65(57-29-13-5-14-30-57)49-66(51-67)58-31-15-6-16-32-58)53-74(76)83(79)73-52-63(56-27-11-4-12-28-56)45-47-75(73)84(77)80-69(59-33-17-7-18-34-59)41-25-42-70(80)60-35-19-8-20-36-60/h4-55H,1-3H3.

What are the key properties of 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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?

11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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 1085.22 g/mol, XLogP of 20.40, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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 177078388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).