18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C73H90BN — CID 153498236

About 18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 153498236) has the molecular formula C73H90BN and a molecular weight of 992.34 g/mol. Its IUPAC name is 18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 153498236
• Molecular Formula: C73H90BN
• Molecular Weight: 992.34 g/mol
• Exact Mass: 991.72
• IUPAC Name: 18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5)ccc4C(C)(C)c4c(C(C)(C)C)ccc2c43)cc1
• InChI: InChI=1S/C73H90BN/c1-66(2,3)51-25-28-57(29-26-51)75-62-32-27-52(67(4,5)6)44-61(62)74-60-41-45(24-30-58(60)73(22,23)64-59(72(19,20)21)31-33-63(75)65(64)74)46-34-47(49-37-53(68(7,8)9)42-54(38-49)69(10,11)12)36-48(35-46)50-39-55(70(13,14)15)43-56(40-50)71(16,17)18/h24-44H,1-23H3
• InChIKey: DKGIFYFYQHNCSI-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.34
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 153498236) is 18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5)ccc4C(C)(C)c4c(C(C)(C)C)ccc2c43)cc1.

What is the InChIKey of 18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is DKGIFYFYQHNCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H90BN/c1-66(2,3)51-25-28-57(29-26-51)75-62-32-27-52(67(4,5)6)44-61(62)74-60-41-45(24-30-58(60)73(22,23)64-59(72(19,20)21)31-33-63(75)65(64)74)46-34-47(49-37-53(68(7,8)9)42-54(38-49)69(10,11)12)36-48(35-46)50-39-55(70(13,14)15)43-56(40-50)71(16,17)18/h24-44H,1-23H3.

What are the key properties of 18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 992.34 g/mol, XLogP of 18.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4,12-ditert-butyl-8-(4-tert-butylphenyl)-14,14-dimethyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 153498236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).