5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene

C58H65BN2 — CID 167391090

About 5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene

5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene (PubChem CID 167391090) has the molecular formula C58H65BN2 and a molecular weight of 804.00 g/mol. Its IUPAC name is 5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene.

Molecular Properties

• Compound Name: 5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene
• PubChem CID: 167391090
• Molecular Formula: C58H65BN2
• Molecular Weight: 804.00 g/mol
• Exact Mass: 803.54
• IUPAC Name: 5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(-c2ccccc2)cc1C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C58H65BN2/c1-35-26-51-53-52(27-35)61(48-32-43-41(29-37(48)3)55(7,8)24-25-56(43,9)10)50-33-44-42(57(11,12)34-58(44,13)14)31-46(50)59(53)45-22-21-40(54(4,5)6)30-49(45)60(51)47-23-20-39(28-36(47)2)38-18-16-15-17-19-38/h15-23,26-33H,24-25,34H2,1-14H3/i1D3
• InChIKey: IPFXEVKCUBJPSR-FIBGUPNXSA-N
• XLogP: 13.97
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.00
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene?

The IUPAC name of 5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene (CID 167391090) is 5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene.

What is the SMILES notation for 5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene?

The canonical SMILES for 5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(-c2ccccc2)cc1C)C(C)(C)CC4(C)C.

What is the InChIKey of 5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene?

The InChIKey is IPFXEVKCUBJPSR-FIBGUPNXSA-N. The full InChI is InChI=1S/C58H65BN2/c1-35-26-51-53-52(27-35)61(48-32-43-41(29-37(48)3)55(7,8)24-25-56(43,9)10)50-33-44-42(57(11,12)34-58(44,13)14)31-46(50)59(53)45-22-21-40(54(4,5)6)30-49(45)60(51)47-23-20-39(28-36(47)2)38-18-16-15-17-19-38/h15-23,26-33H,24-25,34H2,1-14H3/i1D3.

What are the key properties of 5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene?

5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene has a molecular weight of 804.00 g/mol, XLogP of 13.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-18,18,20,20-tetramethyl-8-(2-methyl-4-phenylphenyl)-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(trideuteriomethyl)-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-nonaene is sourced from PubChem (CID 167391090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).