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

C86H85BN2 — CID 171444254

About 11-tert-butyl-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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 171444254) has the molecular formula C86H85BN2 and a molecular weight of 1157.45 g/mol. Its IUPAC name is 11-tert-butyl-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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: 171444254
• Molecular Formula: C86H85BN2
• Molecular Weight: 1157.45 g/mol
• Exact Mass: 1156.68
• IUPAC Name: 11-tert-butyl-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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(-c4ccc(C(C)(C)C)cc4C(C)(C)C)cc1B3c1cc(-c3ccc(C(C)(C)C)cc3C(C)(C)C)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C86H85BN2/c1-82(2,3)62-44-46-65(71(52-62)85(10,11)12)60-42-48-75-73(50-60)87-74-51-61(66-47-45-63(83(4,5)6)53-72(66)86(13,14)15)43-49-76(74)89(81-69(58-34-24-18-25-35-58)40-29-41-70(81)59-36-26-19-27-37-59)78-55-64(84(7,8)9)54-77(79(78)87)88(75)80-67(56-30-20-16-21-31-56)38-28-39-68(80)57-32-22-17-23-33-57/h16-55H,1-15H3
• InChIKey: VATYMJIWJKCQKU-UHFFFAOYSA-N
• XLogP: 22.26
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.45
LogP ≤ 5	22.26
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-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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 171444254) is 11-tert-butyl-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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(-c4ccc(C(C)(C)C)cc4C(C)(C)C)cc1B3c1cc(-c3ccc(C(C)(C)C)cc3C(C)(C)C)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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 VATYMJIWJKCQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H85BN2/c1-82(2,3)62-44-46-65(71(52-62)85(10,11)12)60-42-48-75-73(50-60)87-74-51-61(66-47-45-63(83(4,5)6)53-72(66)86(13,14)15)43-49-76(74)89(81-69(58-34-24-18-25-35-58)40-29-41-70(81)59-36-26-19-27-37-59)78-55-64(84(7,8)9)54-77(79(78)87)88(75)80-67(56-30-20-16-21-31-56)38-28-39-68(80)57-32-22-17-23-33-57/h16-55H,1-15H3.

What are the key properties of 11-tert-butyl-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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 1157.45 g/mol, XLogP of 22.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-4,18-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-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 171444254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).