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

C104H113BN2 — CID 171611419

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-butylphenyl)-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-2,6-diphenylphenyl)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-butylphenyl)-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 171611419) has the molecular formula C104H113BN2 and a molecular weight of 1401.87 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-butylphenyl)-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-2,6-diphenylphenyl)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-butylphenyl)-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: 171611419
• Molecular Formula: C104H113BN2
• Molecular Weight: 1401.87 g/mol
• Exact Mass: 1400.90
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-butylphenyl)-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)c1cc(-c2ccc3c(c2)B2c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5ccc(C(C)(C)C)cc5C(C)(C)C)cc(c42)N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C104H113BN2/c1-97(2,3)75-47-48-82(87(65-75)104(22,23)24)74-57-92-94-93(58-74)107(96-85(68-41-33-27-34-42-68)63-81(103(19,20)21)64-86(96)69-43-35-28-36-44-69)91-50-46-71(73-53-78(100(10,11)12)60-79(54-73)101(13,14)15)56-89(91)105(94)88-55-70(72-51-76(98(4,5)6)59-77(52-72)99(7,8)9)45-49-90(88)106(92)95-83(66-37-29-25-30-38-66)61-80(102(16,17)18)62-84(95)67-39-31-26-32-40-67/h25-65H,1-24H3
• InChIKey: VNDWTZOSZPIKEJ-UHFFFAOYSA-N
• XLogP: 27.82
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1401.87
LogP ≤ 5	27.82
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(4-tert-butyl-2,6-diphenylphenyl)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-butylphenyl)-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-2,6-diphenylphenyl)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-butylphenyl)-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 171611419) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-butylphenyl)-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-2,6-diphenylphenyl)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-butylphenyl)-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-2,6-diphenylphenyl)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-butylphenyl)-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)c1cc(-c2ccc3c(c2)B2c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5ccc(C(C)(C)C)cc5C(C)(C)C)cc(c42)N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-butylphenyl)-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 VNDWTZOSZPIKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H113BN2/c1-97(2,3)75-47-48-82(87(65-75)104(22,23)24)74-57-92-94-93(58-74)107(96-85(68-41-33-27-34-42-68)63-81(103(19,20)21)64-86(96)69-43-35-28-36-44-69)91-50-46-71(73-53-78(100(10,11)12)60-79(54-73)101(13,14)15)56-89(91)105(94)88-55-70(72-51-76(98(4,5)6)59-77(52-72)99(7,8)9)45-49-90(88)106(92)95-83(66-37-29-25-30-38-66)61-80(102(16,17)18)62-84(95)67-39-31-26-32-40-67/h25-65H,1-24H3.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-butylphenyl)-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-2,6-diphenylphenyl)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-butylphenyl)-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 1401.87 g/mol, XLogP of 27.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,4-ditert-butylphenyl)-4,18-bis(3,5-ditert-butylphenyl)-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 171611419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).