21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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

C63H69BN2 — CID 167393538

About 21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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

21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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 167393538) has the molecular formula C63H69BN2 and a molecular weight of 865.07 g/mol. Its IUPAC name is 21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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: 21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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: 167393538
• Molecular Formula: C63H69BN2
• Molecular Weight: 865.07 g/mol
• Exact Mass: 864.56
• IUPAC Name: 21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C63H69BN2/c1-40-32-55-57-56(33-40)66(58-47(41-22-17-15-18-23-41)35-45(61(8,9)10)36-48(58)42-24-19-16-20-25-42)54-39-50-49(62(11,12)30-31-63(50,13)14)38-52(54)64(57)51-29-28-44(60(5,6)7)37-53(51)65(55)46-27-21-26-43(34-46)59(2,3)4/h15-29,32-39H,30-31H2,1-14H3
• InChIKey: PZASEVDFUHXQNB-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.07
LogP ≤ 5	15.65
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 21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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 21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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 167393538) is 21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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 21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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 21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)CCC4(C)C.

What is the InChIKey of 21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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 PZASEVDFUHXQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H69BN2/c1-40-32-55-57-56(33-40)66(58-47(41-22-17-15-18-23-41)35-45(61(8,9)10)36-48(58)42-24-19-16-20-25-42)54-39-50-49(62(11,12)30-31-63(50,13)14)38-52(54)64(57)51-29-28-44(60(5,6)7)37-53(51)65(55)46-27-21-26-43(34-46)59(2,3)4/h15-29,32-39H,30-31H2,1-14H3.

What are the key properties of 21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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?

21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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 865.07 g/mol, XLogP of 15.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-tert-butyl-12-(4-tert-butyl-2,6-diphenylphenyl)-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-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 167393538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).