15-tert-butyl-18-(4-tert-butyl-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

C63H70BN3 — CID 177058931

About 15-tert-butyl-18-(4-tert-butyl-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-(4-tert-butyl-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 177058931) has the molecular formula C63H70BN3 and a molecular weight of 880.09 g/mol. Its IUPAC name is 15-tert-butyl-18-(4-tert-butyl-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-(4-tert-butyl-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: 177058931
• Molecular Formula: C63H70BN3
• Molecular Weight: 880.09 g/mol
• Exact Mass: 879.57
• IUPAC Name: 15-tert-butyl-18-(4-tert-butyl-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)cc(C(C)(C)C)cc5C)c5cc(C(C)(C)C)cc2c53)C(C)(C)CCC4(C)C)c(C)c1
• InChI: InChI=1S/C63H70BN3/c1-39-30-40(2)58(41(3)31-39)67-54-38-50-49(62(12,13)28-29-63(50,14)15)37-52(54)64-51-27-26-48(65(46-22-18-16-19-23-46)47-24-20-17-21-25-47)36-53(51)66(55-34-45(61(9,10)11)35-56(67)57(55)64)59-42(4)32-44(33-43(59)5)60(6,7)8/h16-27,30-38H,28-29H2,1-15H3
• InChIKey: RIMVUESLUIEERD-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.09
LogP ≤ 5	15.73
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-(4-tert-butyl-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-(4-tert-butyl-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 177058931) is 15-tert-butyl-18-(4-tert-butyl-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-(4-tert-butyl-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-(4-tert-butyl-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)cc(C(C)(C)C)cc5C)c5cc(C(C)(C)C)cc2c53)C(C)(C)CCC4(C)C)c(C)c1.

What is the InChIKey of 15-tert-butyl-18-(4-tert-butyl-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 RIMVUESLUIEERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70BN3/c1-39-30-40(2)58(41(3)31-39)67-54-38-50-49(62(12,13)28-29-63(50,14)15)37-52(54)64-51-27-26-48(65(46-22-18-16-19-23-46)47-24-20-17-21-25-47)36-53(51)66(55-34-45(61(9,10)11)35-56(67)57(55)64)59-42(4)32-44(33-43(59)5)60(6,7)8/h16-27,30-38H,28-29H2,1-15H3.

What are the key properties of 15-tert-butyl-18-(4-tert-butyl-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-(4-tert-butyl-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 880.09 g/mol, XLogP of 15.73, 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-(4-tert-butyl-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 177058931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).