11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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

C72H65BN2 — CID 176736147

About 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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 176736147) has the molecular formula C72H65BN2 and a molecular weight of 969.14 g/mol. Its IUPAC name is 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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: 176736147
• Molecular Formula: C72H65BN2
• Molecular Weight: 969.14 g/mol
• Exact Mass: 968.52
• IUPAC Name: 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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: CCCCc1cc(-c2ccccc2)ccc1N1c2ccc(-c3ccccc3)cc2B2c3cc(-c4ccccc4)ccc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C72H65BN2/c1-8-9-25-57-42-54(49-26-15-10-16-27-49)36-39-64(57)74-65-40-37-55(50-28-17-11-18-29-50)43-62(65)73-63-44-56(51-30-19-12-20-31-51)38-41-66(63)75(68-48-59(72(5,6)7)47-67(74)69(68)73)70-60(52-32-21-13-22-33-52)45-58(71(2,3)4)46-61(70)53-34-23-14-24-35-53/h10-24,26-48H,8-9,25H2,1-7H3
• InChIKey: STUZFFWTNHEMLX-UHFFFAOYSA-N
• XLogP: 18.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.14
LogP ≤ 5	18.04
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-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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 176736147) is 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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 CCCCc1cc(-c2ccccc2)ccc1N1c2ccc(-c3ccccc3)cc2B2c3cc(-c4ccccc4)ccc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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 STUZFFWTNHEMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H65BN2/c1-8-9-25-57-42-54(49-26-15-10-16-27-49)36-39-64(57)74-65-40-37-55(50-28-17-11-18-29-50)43-62(65)73-63-44-56(51-30-19-12-20-31-51)38-41-66(63)75(68-48-59(72(5,6)7)47-67(74)69(68)73)70-60(52-32-21-13-22-33-52)45-58(71(2,3)4)46-61(70)53-34-23-14-24-35-53/h10-24,26-48H,8-9,25H2,1-7H3.

What are the key properties of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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 969.14 g/mol, XLogP of 18.04, 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-(4-tert-butyl-2,6-diphenylphenyl)-14-(2-butyl-4-phenylphenyl)-4,18-diphenyl-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 176736147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).