4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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

C54H57BN2 — CID 167393791

About 4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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

4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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 167393791) has the molecular formula C54H57BN2 and a molecular weight of 744.88 g/mol. Its IUPAC name is 4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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: 4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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: 167393791
• Molecular Formula: C54H57BN2
• Molecular Weight: 744.88 g/mol
• Exact Mass: 744.46
• IUPAC Name: 4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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(c1cccc4c1-c1ccccc1C4)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CC3(C)C
• InChI: InChI=1S/C54H57BN2/c1-32-24-47-50-48(25-32)57(45-19-15-17-35-27-34-16-13-14-18-38(34)49(35)45)44-23-21-37(52(6,7)8)28-41(44)55(50)42-29-39-40(54(11,12)31-53(39,9)10)30-46(42)56(47)43-22-20-36(26-33(43)2)51(3,4)5/h13-26,28-30H,27,31H2,1-12H3
• InChIKey: XPVVNZGRNQKQFL-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.88
LogP ≤ 5	12.51
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 4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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 4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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 167393791) is 4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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 4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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 4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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(c1cccc4c1-c1ccccc1C4)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CC3(C)C.

What is the InChIKey of 4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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 XPVVNZGRNQKQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57BN2/c1-32-24-47-50-48(25-32)57(45-19-15-17-35-27-34-16-13-14-18-38(34)49(35)45)44-23-21-37(52(6,7)8)28-41(44)55(50)42-29-39-40(54(11,12)31-53(39,9)10)30-46(42)56(47)43-22-20-36(26-33(43)2)51(3,4)5/h13-26,28-30H,27,31H2,1-12H3.

What are the key properties of 4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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?

4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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 744.88 g/mol, XLogP of 12.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-14-(4-tert-butyl-2-methylphenyl)-8-(9H-fluoren-4-yl)-11,18,18,20,20-pentamethyl-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 167393791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).