21-tert-butyl-12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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

C63H77BN2 — CID 167390948

About 21-tert-butyl-12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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 167390948) has the molecular formula C63H77BN2 and a molecular weight of 873.13 g/mol. Its IUPAC name is 21-tert-butyl-12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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: 167390948
• Molecular Formula: C63H77BN2
• Molecular Weight: 873.13 g/mol
• Exact Mass: 872.62
• IUPAC Name: 21-tert-butyl-12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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: CC(C)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C63H77BN2/c1-39(2)41-32-55-57-56(33-41)66(52-28-26-44(60(9,10)11)35-47(52)40-21-19-22-42(31-40)58(3,4)5)54-38-49-48(62(15,16)29-30-63(49,17)18)37-51(54)64(57)50-27-25-45(61(12,13)14)36-53(50)65(55)46-24-20-23-43(34-46)59(6,7)8/h19-28,31-39H,29-30H2,1-18H3
• InChIKey: FLOBUDTWULJDOT-UHFFFAOYSA-N
• XLogP: 16.10
• 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	873.13
LogP ≤ 5	16.10
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-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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 167390948) is 21-tert-butyl-12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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 CC(C)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)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-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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 FLOBUDTWULJDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H77BN2/c1-39(2)41-32-55-57-56(33-41)66(52-28-26-44(60(9,10)11)35-47(52)40-21-19-22-42(31-40)58(3,4)5)54-38-49-48(62(15,16)29-30-63(49,17)18)37-51(54)64(57)50-27-25-45(61(12,13)14)36-53(50)65(55)46-24-20-23-43(34-46)59(6,7)8/h19-28,31-39H,29-30H2,1-18H3.

What are the key properties of 21-tert-butyl-12-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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 873.13 g/mol, XLogP of 16.10, 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-(3-tert-butylphenyl)phenyl]-18-(3-tert-butylphenyl)-5,5,8,8-tetramethyl-15-propan-2-yl-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 167390948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).