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

C70H73BN2 — CID 167392003

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

11-tert-butyl-14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-18,18,20,20-tetramethyl-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 167392003) has the molecular formula C70H73BN2 and a molecular weight of 953.18 g/mol. Its IUPAC name is 11-tert-butyl-14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-18,18,20,20-tetramethyl-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: 11-tert-butyl-14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-18,18,20,20-tetramethyl-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: 167392003
• Molecular Formula: C70H73BN2
• Molecular Weight: 953.18 g/mol
• Exact Mass: 952.59
• IUPAC Name: 11-tert-butyl-14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-18,18,20,20-tetramethyl-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: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5ccc(-c6ccccc6)cc5N(c5cccc(-c6ccccc6)c5)c5cc(C(C)(C)C)cc2c53)C(C)(C)CC4(C)C)c(-c2ccc3c(c2)C(C)(C)CC3(C)C)c1
• InChI: InChI=1S/C70H73BN2/c1-65(2,3)49-30-33-59(52(37-49)48-28-31-53-54(35-48)68(9,10)42-67(53,7)8)73-61-41-56-55(69(11,12)43-70(56,13)14)40-58(61)71-57-32-29-47(45-24-19-16-20-25-45)36-60(57)72(62-38-50(66(4,5)6)39-63(73)64(62)71)51-27-21-26-46(34-51)44-22-17-15-18-23-44/h15-41H,42-43H2,1-14H3
• InChIKey: OTXDZPTZKFHKAT-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.18
LogP ≤ 5	17.28
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 11-tert-butyl-14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-18,18,20,20-tetramethyl-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 11-tert-butyl-14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-18,18,20,20-tetramethyl-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 167392003) is 11-tert-butyl-14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-18,18,20,20-tetramethyl-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 11-tert-butyl-14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-18,18,20,20-tetramethyl-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 11-tert-butyl-14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-18,18,20,20-tetramethyl-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 CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5ccc(-c6ccccc6)cc5N(c5cccc(-c6ccccc6)c5)c5cc(C(C)(C)C)cc2c53)C(C)(C)CC4(C)C)c(-c2ccc3c(c2)C(C)(C)CC3(C)C)c1.

What is the InChIKey of 11-tert-butyl-14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-18,18,20,20-tetramethyl-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 OTXDZPTZKFHKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H73BN2/c1-65(2,3)49-30-33-59(52(37-49)48-28-31-53-54(35-48)68(9,10)42-67(53,7)8)73-61-41-56-55(69(11,12)43-70(56,13)14)40-58(61)71-57-32-29-47(45-24-19-16-20-25-45)36-60(57)72(62-38-50(66(4,5)6)39-63(73)64(62)71)51-27-21-26-46(34-51)44-22-17-15-18-23-44/h15-41H,42-43H2,1-14H3.

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

11-tert-butyl-14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-18,18,20,20-tetramethyl-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 953.18 g/mol, XLogP of 17.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-[4-tert-butyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-18,18,20,20-tetramethyl-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 167392003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).