11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C81H65BN2 — CID 171443750

About 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 171443750) has the molecular formula C81H65BN2 and a molecular weight of 1077.24 g/mol. Its IUPAC name is 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• PubChem CID: 171443750
• Molecular Formula: C81H65BN2
• Molecular Weight: 1077.24 g/mol
• Exact Mass: 1076.52
• IUPAC Name: 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3ccccc3B3c4ccc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc4N(c4ccccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C81H65BN2/c1-79(2,3)60-50-66(55-31-14-8-15-32-55)78(67(51-60)56-33-16-9-17-34-56)84-72-46-27-25-44-69(72)82-70-48-47-57(63-41-28-42-65-64-40-22-24-43-68(64)81(76(63)65,58-35-18-10-19-36-58)59-37-20-11-21-38-59)49-73(70)83(74-52-61(80(4,5)6)53-75(84)77(74)82)71-45-26-23-39-62(71)54-29-12-7-13-30-54/h7-53H,1-6H3
• InChIKey: RTPCWJSRSMNZEM-UHFFFAOYSA-N
• XLogP: 19.40
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.24
LogP ≤ 5	19.40
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-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 171443750) is 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3ccccc3B3c4ccc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc4N(c4ccccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is RTPCWJSRSMNZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H65BN2/c1-79(2,3)60-50-66(55-31-14-8-15-32-55)78(67(51-60)56-33-16-9-17-34-56)84-72-46-27-25-44-69(72)82-70-48-47-57(63-41-28-42-65-64-40-22-24-43-68(64)81(76(63)65,58-35-18-10-19-36-58)59-37-20-11-21-38-59)49-73(70)83(74-52-61(80(4,5)6)53-75(84)77(74)82)71-45-26-23-39-62(71)54-29-12-7-13-30-54/h7-53H,1-6H3.

What are the key properties of 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 1077.24 g/mol, XLogP of 19.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(9,9-diphenylfluoren-1-yl)-8-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 171443750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).