4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine

C69H82BN3O — CID 167372116

About 4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine

4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine (PubChem CID 167372116) has the molecular formula C69H82BN3O and a molecular weight of 980.25 g/mol. Its IUPAC name is 4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine
• PubChem CID: 167372116
• Molecular Formula: C69H82BN3O
• Molecular Weight: 980.25 g/mol
• Exact Mass: 979.66
• IUPAC Name: 4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine
• SMILES: CC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(oc5c2C(C)(C)CCC5(C)C)B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C69H82BN3O/c1-42(2)45-18-25-49(26-19-45)71(50-27-20-46(21-28-50)43(3)4)53-40-58-61-59(41-53)73(52-31-32-54-55(39-52)67(12,13)35-34-66(54,10)11)62-60-63(69(16,17)37-36-68(60,14)15)74-64(62)70(61)56-38-48(65(7,8)9)24-33-57(56)72(58)51-29-22-47(23-30-51)44(5)6/h18-33,38-44H,34-37H2,1-17H3
• InChIKey: NDVNZXUULBRSIM-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.25
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine?

The IUPAC name of 4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine (CID 167372116) is 4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine.

What is the SMILES notation for 4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine?

The canonical SMILES for 4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine is CC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(oc5c2C(C)(C)CCC5(C)C)B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)C)cc2)cc1.

What is the InChIKey of 4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine?

The InChIKey is NDVNZXUULBRSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H82BN3O/c1-42(2)45-18-25-49(26-19-45)71(50-27-20-46(21-28-50)43(3)4)53-40-58-61-59(41-53)73(52-31-32-54-55(39-52)67(12,13)35-34-66(54,10)11)62-60-63(69(16,17)37-36-68(60,14)15)74-64(62)70(61)56-38-48(65(7,8)9)24-33-57(56)72(58)51-29-22-47(23-30-51)44(5)6/h18-33,38-44H,34-37H2,1-17H3.

What are the key properties of 4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine?

4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine has a molecular weight of 980.25 g/mol, XLogP of 18.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-17,17,20,20-tetramethyl-N,N,8-tris(4-propan-2-ylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine is sourced from PubChem (CID 167372116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).