14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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

C67H67BN2 — CID 167393854

About 14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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

14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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 167393854) has the molecular formula C67H67BN2 and a molecular weight of 911.10 g/mol. Its IUPAC name is 14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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: 14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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: 167393854
• Molecular Formula: C67H67BN2
• Molecular Weight: 911.10 g/mol
• Exact Mass: 910.54
• IUPAC Name: 14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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)CC4(C)C)c1cc4c(cc1B3c1ccc(-c3ccccc3)cc1N2c1cccc(-c2ccccc2)c1)C(C)(C)CC4(C)C
• InChI: InChI=1S/C67H67BN2/c1-42-32-60-62-61(33-42)70(57-31-28-48(63(2,3)4)37-50(57)47-26-29-51-52(35-47)65(7,8)40-64(51,5)6)59-39-54-53(66(9,10)41-67(54,11)12)38-56(59)68(62)55-30-27-46(44-22-17-14-18-23-44)36-58(55)69(60)49-25-19-24-45(34-49)43-20-15-13-16-21-43/h13-39H,40-41H2,1-12H3
• InChIKey: WNQQYUTVNRILKF-UHFFFAOYSA-N
• XLogP: 16.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.10
LogP ≤ 5	16.29
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 14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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 14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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 167393854) is 14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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 14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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 14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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)CC4(C)C)c1cc4c(cc1B3c1ccc(-c3ccccc3)cc1N2c1cccc(-c2ccccc2)c1)C(C)(C)CC4(C)C.

What is the InChIKey of 14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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 WNQQYUTVNRILKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H67BN2/c1-42-32-60-62-61(33-42)70(57-31-28-48(63(2,3)4)37-50(57)47-26-29-51-52(35-47)65(7,8)40-64(51,5)6)59-39-54-53(66(9,10)41-67(54,11)12)38-56(59)68(62)55-30-27-46(44-22-17-14-18-23-44)36-58(55)69(60)49-25-19-24-45(34-49)43-20-15-13-16-21-43/h13-39H,40-41H2,1-12H3.

What are the key properties of 14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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?

14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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 911.10 g/mol, XLogP of 16.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-11,18,18,20,20-pentamethyl-5-phenyl-8-(3-phenylphenyl)-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 167393854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).