15-tert-butyl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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

C67H72BN3 — CID 177058794

About 15-tert-butyl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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 177058794) has the molecular formula C67H72BN3 and a molecular weight of 930.15 g/mol. Its IUPAC name is 15-tert-butyl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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: 177058794
• Molecular Formula: C67H72BN3
• Molecular Weight: 930.15 g/mol
• Exact Mass: 929.58
• IUPAC Name: 15-tert-butyl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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)cccc2C)c2cc(C(C)(C)C)cc4c2B3c2cc3c(cc2N4c2c(C)cccc2C)C(C)(C)CCC3(C)C)c(C)c1
• InChI: InChI=1S/C67H72BN3/c1-41-34-46(6)64(47(7)35-41)69(51-28-26-49(27-29-51)48-24-16-15-17-25-48)52-30-31-55-57(38-52)70(62-42(2)20-18-21-43(62)3)59-36-50(65(8,9)10)37-60-61(59)68(55)56-39-53-54(67(13,14)33-32-66(53,11)12)40-58(56)71(60)63-44(4)22-19-23-45(63)5/h16,18-31,34-40H,15,17,32-33H2,1-14H3
• InChIKey: KDXJYSKBEVTVCD-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.15
LogP ≤ 5	16.78
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-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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 177058794) is 15-tert-butyl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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)cccc2C)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-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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 KDXJYSKBEVTVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H72BN3/c1-41-34-46(6)64(47(7)35-41)69(51-28-26-49(27-29-51)48-24-16-15-17-25-48)52-30-31-55-57(38-52)70(62-42(2)20-18-21-43(62)3)59-36-50(65(8,9)10)37-60-61(59)68(55)56-39-53-54(67(13,14)33-32-66(53,11)12)40-58(56)71(60)63-44(4)22-19-23-45(63)5/h16,18-31,34-40H,15,17,32-33H2,1-14H3.

What are the key properties of 15-tert-butyl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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 930.15 g/mol, XLogP of 16.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-12,18-bis(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 177058794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).