8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine

C69H72BN3 — CID 167391200

About 8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine

8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine (PubChem CID 167391200) has the molecular formula C69H72BN3 and a molecular weight of 954.17 g/mol. Its IUPAC name is 8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine.

Molecular Properties

• Compound Name: 8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine
• PubChem CID: 167391200
• Molecular Formula: C69H72BN3
• Molecular Weight: 954.17 g/mol
• Exact Mass: 953.58
• IUPAC Name: 8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(N(c4ccccc4)c4ccccc4)cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC3(C)C
• InChI: InChI=1S/C69H72BN3/c1-44-35-62-64-63(36-44)73(60-41-54-52(37-45(60)2)66(6,7)33-34-67(54,8)9)61-42-55-53(68(10,11)43-69(55,12)13)40-57(61)70(64)56-39-50(71(48-25-19-15-20-26-48)49-27-21-16-22-28-49)30-32-59(56)72(62)58-31-29-47(65(3,4)5)38-51(58)46-23-17-14-18-24-46/h14-32,35-42H,33-34,43H2,1-13H3
• InChIKey: NCXYALJVNJXAGW-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.17
LogP ≤ 5	17.13
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 8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine?

The IUPAC name of 8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine (CID 167391200) is 8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine.

What is the SMILES notation for 8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine?

The canonical SMILES for 8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(N(c4ccccc4)c4ccccc4)cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CC3(C)C.

What is the InChIKey of 8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine?

The InChIKey is NCXYALJVNJXAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H72BN3/c1-44-35-62-64-63(36-44)73(60-41-54-52(37-45(60)2)66(6,7)33-34-67(54,8)9)61-42-55-53(68(10,11)43-69(55,12)13)40-57(61)70(64)56-39-50(71(48-25-19-15-20-26-48)49-27-21-16-22-28-49)30-32-59(56)72(62)58-31-29-47(65(3,4)5)38-51(58)46-23-17-14-18-24-46/h14-32,35-42H,33-34,43H2,1-13H3.

What are the key properties of 8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine?

8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine has a molecular weight of 954.17 g/mol, XLogP of 17.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine is sourced from PubChem (CID 167391200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).