8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-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

C67H75BN2 — CID 167391712

About 8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-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

8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-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 167391712) has the molecular formula C67H75BN2 and a molecular weight of 919.16 g/mol. Its IUPAC name is 8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-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: 8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-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: 167391712
• Molecular Formula: C67H75BN2
• Molecular Weight: 919.16 g/mol
• Exact Mass: 918.60
• IUPAC Name: 8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-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: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C67H75BN2/c1-41-32-59-61-60(33-41)70(56-29-25-47(63(6,7)8)37-48(56)45-22-26-49-50(35-45)65(11,12)31-30-64(49,9)10)58-39-52-51(66(13,14)40-67(52,15)16)38-54(58)68(61)53-36-44(43-20-18-17-19-21-43)23-27-57(53)69(59)55-28-24-46(34-42(55)2)62(3,4)5/h17-29,32-39H,30-31,40H2,1-16H3
• InChIKey: OPVWDMSJWWUVBD-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.16
LogP ≤ 5	16.62
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 8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-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 8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-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 167391712) is 8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-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 8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-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 8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CC4(C)C.

What is the InChIKey of 8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-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 OPVWDMSJWWUVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H75BN2/c1-41-32-59-61-60(33-41)70(56-29-25-47(63(6,7)8)37-48(56)45-22-26-49-50(35-45)65(11,12)31-30-64(49,9)10)58-39-52-51(66(13,14)40-67(52,15)16)38-54(58)68(61)53-36-44(43-20-18-17-19-21-43)23-27-57(53)69(59)55-28-24-46(34-42(55)2)62(3,4)5/h17-29,32-39H,30-31,40H2,1-16H3.

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

8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-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 919.16 g/mol, XLogP of 16.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-4-phenyl-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 167391712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).