4-tert-butyl-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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

C61H61BN2O — CID 167390883

About 4-tert-butyl-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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 167390883) has the molecular formula C61H61BN2O and a molecular weight of 848.98 g/mol. Its IUPAC name is 4-tert-butyl-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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: 167390883
• Molecular Formula: C61H61BN2O
• Molecular Weight: 848.98 g/mol
• Exact Mass: 848.49
• IUPAC Name: 4-tert-butyl-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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(c1cccc4oc5ccccc5c14)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)c1ccccc1C2(C)C)C(C)(C)CC3(C)C
• InChI: InChI=1S/C61H61BN2O/c1-35-27-51-56-52(28-35)64(49-33-44-43(29-36(49)2)60(10,11)39-20-15-16-21-40(39)61(44,12)13)50-32-42-41(58(6,7)34-59(42,8)9)31-46(50)62(56)45-30-37(57(3,4)5)25-26-47(45)63(51)48-22-18-24-54-55(48)38-19-14-17-23-53(38)65-54/h14-33H,34H2,1-13H3
• InChIKey: PDCXFBRRQBZDSV-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.98
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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 167390883) is 4-tert-butyl-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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(c1cccc4oc5ccccc5c14)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)c1ccccc1C2(C)C)C(C)(C)CC3(C)C.

What is the InChIKey of 4-tert-butyl-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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 PDCXFBRRQBZDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61BN2O/c1-35-27-51-56-52(28-35)64(49-33-44-43(29-36(49)2)60(10,11)39-20-15-16-21-40(39)61(44,12)13)50-32-42-41(58(6,7)34-59(42,8)9)31-46(50)62(56)45-30-37(57(3,4)5)25-26-47(45)63(51)48-22-18-24-54-55(48)38-19-14-17-23-53(38)65-54/h14-33H,34H2,1-13H3.

What are the key properties of 4-tert-butyl-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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 848.98 g/mol, XLogP of 14.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-dibenzofuran-1-yl-11,18,18,20,20-pentamethyl-14-(3,9,9,10,10-pentamethylanthracen-2-yl)-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 167390883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).