15-tert-butyl-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine

C59H62BN3 — CID 177058873

About 15-tert-butyl-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine

15-tert-butyl-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine (PubChem CID 177058873) has the molecular formula C59H62BN3 and a molecular weight of 823.98 g/mol. Its IUPAC name is 15-tert-butyl-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine.

Molecular Properties

• Compound Name: 15-tert-butyl-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine
• PubChem CID: 177058873
• Molecular Formula: C59H62BN3
• Molecular Weight: 823.98 g/mol
• Exact Mass: 823.50
• IUPAC Name: 15-tert-butyl-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine
• SMILES: Cc1cc(C)c(N2c3cc4c(cc3B3c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5c(C)cccc5C)c5cc(C(C)(C)C)cc2c53)C(C)(C)CCC4(C)C)c(C)c1
• InChI: InChI=1S/C59H62BN3/c1-37-30-40(4)56(41(5)31-37)63-51-36-47-46(58(9,10)28-29-59(47,11)12)35-49(51)60-48-27-26-45(61(43-22-15-13-16-23-43)44-24-17-14-18-25-44)34-50(48)62(55-38(2)20-19-21-39(55)3)52-32-42(57(6,7)8)33-53(63)54(52)60/h13-27,30-36H,28-29H2,1-12H3
• InChIKey: FXWWHCAIYDUZEU-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.98
LogP ≤ 5	14.43
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-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine?

The IUPAC name of 15-tert-butyl-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine (CID 177058873) is 15-tert-butyl-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine.

What is the SMILES notation for 15-tert-butyl-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine?

The canonical SMILES for 15-tert-butyl-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine is Cc1cc(C)c(N2c3cc4c(cc3B3c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5c(C)cccc5C)c5cc(C(C)(C)C)cc2c53)C(C)(C)CCC4(C)C)c(C)c1.

What is the InChIKey of 15-tert-butyl-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine?

The InChIKey is FXWWHCAIYDUZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62BN3/c1-37-30-40(4)56(41(5)31-37)63-51-36-47-46(58(9,10)28-29-59(47,11)12)35-49(51)60-48-27-26-45(61(43-22-15-13-16-23-43)44-24-17-14-18-25-44)34-50(48)62(55-38(2)20-19-21-39(55)3)52-32-42(57(6,7)8)33-53(63)54(52)60/h13-27,30-36H,28-29H2,1-12H3.

What are the key properties of 15-tert-butyl-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine?

15-tert-butyl-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine has a molecular weight of 823.98 g/mol, XLogP of 14.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(2,4,6-trimethylphenyl)-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-nonaen-21-amine is sourced from PubChem (CID 177058873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).