8-(4-tert-butyl-2-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-amine

C69H72BN3 — CID 167393339

About 8-(4-tert-butyl-2-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-amine

8-(4-tert-butyl-2-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-amine (PubChem CID 167393339) has the molecular formula C69H72BN3 and a molecular weight of 954.17 g/mol. Its IUPAC name is 8-(4-tert-butyl-2-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-amine.

Molecular Properties

• Compound Name: 8-(4-tert-butyl-2-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-amine
• PubChem CID: 167393339
• Molecular Formula: C69H72BN3
• Molecular Weight: 954.17 g/mol
• Exact Mass: 953.58
• IUPAC Name: 8-(4-tert-butyl-2-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-amine
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2ccc(-c3ccccc3)cc2B2c3cc4c(cc3N(c3cc5c(cc3C)C(C)(C)CCC5(C)C)c3cc(N(c5ccccc5)c5ccccc5)cc1c32)C(C)(C)CC4(C)C
• InChI: InChI=1S/C69H72BN3/c1-44-35-48(65(3,4)5)30-32-58(44)72-59-31-29-47(46-23-17-14-18-24-46)37-56(59)70-57-40-53-55(69(12,13)43-68(53,10)11)42-61(57)73(60-41-54-52(36-45(60)2)66(6,7)33-34-67(54,8)9)63-39-51(38-62(72)64(63)70)71(49-25-19-15-20-26-49)50-27-21-16-22-28-50/h14-32,35-42H,33-34,43H2,1-13H3
• InChIKey: LSQLFGPVXFCUGQ-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-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-amine?

The IUPAC name of 8-(4-tert-butyl-2-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-amine (CID 167393339) is 8-(4-tert-butyl-2-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-amine.

What is the SMILES notation for 8-(4-tert-butyl-2-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-amine?

The canonical SMILES for 8-(4-tert-butyl-2-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-amine is Cc1cc(C(C)(C)C)ccc1N1c2ccc(-c3ccccc3)cc2B2c3cc4c(cc3N(c3cc5c(cc3C)C(C)(C)CCC5(C)C)c3cc(N(c5ccccc5)c5ccccc5)cc1c32)C(C)(C)CC4(C)C.

What is the InChIKey of 8-(4-tert-butyl-2-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-amine?

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

What are the key properties of 8-(4-tert-butyl-2-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-amine?

8-(4-tert-butyl-2-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-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-methylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,4-triphenyl-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-11-amine is sourced from PubChem (CID 167393339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).