15-tert-butyl-18-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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

C71H80BN3 — CID 177059035

About 15-tert-butyl-18-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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 177059035) has the molecular formula C71H80BN3 and a molecular weight of 986.25 g/mol. Its IUPAC name is 15-tert-butyl-18-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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: 177059035
• Molecular Formula: C71H80BN3
• Molecular Weight: 986.25 g/mol
• Exact Mass: 985.64
• IUPAC Name: 15-tert-butyl-18-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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(N(c2ccc(C3=CCCC=C3)cc2)c2ccc3c(c2)N(c2c(C)cc(C(C)(C)C)cc2C)c2cc(C(C)(C)C)cc4c2B3c2cc3c(cc2N4c2c(C)cccc2C)C(C)(C)CCC3(C)C)c(C)c1
• InChI: InChI=1S/C71H80BN3/c1-43-34-46(4)66(47(5)35-43)73(54-28-26-51(27-29-54)50-24-19-18-20-25-50)55-30-31-58-60(40-55)74(67-48(6)36-52(37-49(67)7)68(8,9)10)62-38-53(69(11,12)13)39-63-64(62)72(58)59-41-56-57(71(16,17)33-32-70(56,14)15)42-61(59)75(63)65-44(2)22-21-23-45(65)3/h19,21-31,34-42H,18,20,32-33H2,1-17H3
• InChIKey: VPRVKLFSHCNREF-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.25
LogP ≤ 5	18.08
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)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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 177059035) is 15-tert-butyl-18-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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(N(c2ccc(C3=CCCC=C3)cc2)c2ccc3c(c2)N(c2c(C)cc(C(C)(C)C)cc2C)c2cc(C(C)(C)C)cc4c2B3c2cc3c(cc2N4c2c(C)cccc2C)C(C)(C)CCC3(C)C)c(C)c1.

What is the InChIKey of 15-tert-butyl-18-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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 VPRVKLFSHCNREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H80BN3/c1-43-34-46(4)66(47(5)35-43)73(54-28-26-51(27-29-54)50-24-19-18-20-25-50)55-30-31-58-60(40-55)74(67-48(6)36-52(37-49(67)7)68(8,9)10)62-38-53(69(11,12)13)39-63-64(62)72(58)59-41-56-57(71(16,17)33-32-70(56,14)15)42-61(59)75(63)65-44(2)22-21-23-45(65)3/h19,21-31,34-42H,18,20,32-33H2,1-17H3.

What are the key properties of 15-tert-butyl-18-(4-tert-butyl-2,6-dimethylphenyl)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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 986.25 g/mol, XLogP of 18.08, 6 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)-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-(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 177059035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).