15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine

C72H78BN3 — CID 167393261

About 15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine

15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine (PubChem CID 167393261) has the molecular formula C72H78BN3 and a molecular weight of 996.25 g/mol. Its IUPAC name is 15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine.

Molecular Properties

• Compound Name: 15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine
• PubChem CID: 167393261
• Molecular Formula: C72H78BN3
• Molecular Weight: 996.25 g/mol
• Exact Mass: 995.63
• IUPAC Name: 15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine
• SMILES: Cc1cc2c(cc1N1c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc1c43)C(C)(C)CCC5(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C72H78BN3/c1-46-37-54-57(72(14,15)45-71(54,12)13)43-61(46)76-62-41-52(74(50-27-21-17-22-28-50)51-29-23-18-24-30-51)32-33-58(62)73-59-42-55-56(70(10,11)36-35-69(55,8)9)44-63(59)75(64-39-49(68(5,6)7)40-65(76)66(64)73)60-34-31-48(67(2,3)4)38-53(60)47-25-19-16-20-26-47/h16-34,37-44H,35-36,45H2,1-15H3
• InChIKey: PPOWRXMUYYINJX-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.25
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine?

The IUPAC name of 15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine (CID 167393261) is 15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine.

What is the SMILES notation for 15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine?

The canonical SMILES for 15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine is Cc1cc2c(cc1N1c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc1c43)C(C)(C)CCC5(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine?

The InChIKey is PPOWRXMUYYINJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H78BN3/c1-46-37-54-57(72(14,15)45-71(54,12)13)43-61(46)76-62-41-52(74(50-27-21-17-22-28-50)51-29-23-18-24-30-51)32-33-58(62)73-59-42-55-56(70(10,11)36-35-69(55,8)9)44-63(59)75(64-39-49(68(5,6)7)40-65(76)66(64)73)60-34-31-48(67(2,3)4)38-53(60)47-25-19-16-20-26-47/h16-34,37-44H,35-36,45H2,1-15H3.

What are the key properties of 15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine?

15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine has a molecular weight of 996.25 g/mol, XLogP of 18.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-21-amine is sourced from PubChem (CID 167393261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).