18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C69H73BN2O2 — CID 171049922

About 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 171049922) has the molecular formula C69H73BN2O2 and a molecular weight of 973.17 g/mol. Its IUPAC name is 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 171049922
• Molecular Formula: C69H73BN2O2
• Molecular Weight: 973.17 g/mol
• Exact Mass: 972.58
• IUPAC Name: 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1ccc(-c3ccc(C(C)(C)C)cc3)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCO4
• InChI: InChI=1S/C69H73BN2O2/c1-42-32-60-64-61(33-42)72(65-43(2)34-54(35-44(65)3)69(13,14)15)59-41-63-62(73-30-31-74-63)40-57(59)70(64)56-29-22-48(45-16-23-51(24-17-45)66(4,5)6)39-58(56)71(60)55-37-49(46-18-25-52(26-19-46)67(7,8)9)36-50(38-55)47-20-27-53(28-21-47)68(10,11)12/h16-29,32-41H,30-31H2,1-15H3
• InChIKey: IDECLISTLROOOK-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.17
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 171049922) is 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1ccc(-c3ccc(C(C)(C)C)cc3)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCO4.

What is the InChIKey of 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is IDECLISTLROOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H73BN2O2/c1-42-32-60-64-61(33-42)72(65-43(2)34-54(35-44(65)3)69(13,14)15)59-41-63-62(73-30-31-74-63)40-57(59)70(64)56-29-22-48(45-16-23-51(24-17-45)66(4,5)6)39-58(56)71(60)55-37-49(46-18-25-52(26-19-46)67(7,8)9)36-50(38-55)47-20-27-53(28-21-47)68(10,11)12/h16-29,32-41H,30-31H2,1-15H3.

What are the key properties of 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 973.17 g/mol, XLogP of 16.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-tert-butylphenyl)-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 171049922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).