22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C69H79BN2 — CID 167392849

About 22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 167392849) has the molecular formula C69H79BN2 and a molecular weight of 947.22 g/mol. Its IUPAC name is 22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 167392849
• Molecular Formula: C69H79BN2
• Molecular Weight: 947.22 g/mol
• Exact Mass: 946.63
• IUPAC Name: 22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• SMILES: CC(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C69H79BN2/c1-43(2)46-35-60-62-61(36-46)72(63-50(44-23-19-17-20-24-44)37-48(65(6,7)8)38-51(63)45-25-21-18-22-26-45)58-30-27-47(64(3,4)5)39-56(58)70(62)57-41-54-55(69(15,16)34-33-68(54,13)14)42-59(57)71(60)49-28-29-52-53(40-49)67(11,12)32-31-66(52,9)10/h17-30,35-43H,31-34H2,1-16H3
• InChIKey: ZXIQMWPYIXOTRN-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.22
LogP ≤ 5	17.52
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 22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 167392849) is 22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is CC(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is ZXIQMWPYIXOTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H79BN2/c1-43(2)46-35-60-62-61(36-46)72(63-50(44-23-19-17-20-24-44)37-48(65(6,7)8)38-51(63)45-25-21-18-22-26-45)58-30-27-47(64(3,4)5)39-56(58)70(62)57-41-54-55(69(15,16)34-33-68(54,13)14)42-59(57)71(60)49-28-29-52-53(40-49)67(11,12)32-31-66(52,9)10/h17-30,35-43H,31-34H2,1-16H3.

What are the key properties of 22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 947.22 g/mol, XLogP of 17.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-18-(4-tert-butyl-2,6-diphenylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 167392849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).