14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

C58H61BN2OS — CID 171604914

About 14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 171604914) has the molecular formula C58H61BN2OS and a molecular weight of 845.02 g/mol. Its IUPAC name is 14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 171604914
• Molecular Formula: C58H61BN2OS
• Molecular Weight: 845.02 g/mol
• Exact Mass: 844.46
• IUPAC Name: 14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• SMILES: Cc1cc(-c2cc3ccccc3o2)cc(C)c1N1c2cc(C(C)(C)C)cc3c2B(c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2sc3ccc(C(C)(C)C)cc3c21
• InChI: InChI=1S/C58H61BN2OS/c1-34-27-37(49-29-36-17-15-16-18-48(36)62-49)28-35(2)52(34)61-47-33-41(58(12,13)14)32-46-51(47)59(54-53(61)43-30-39(56(6,7)8)22-26-50(43)63-54)44-31-40(57(9,10)11)21-25-45(44)60(46)42-23-19-38(20-24-42)55(3,4)5/h15-33H,1-14H3
• InChIKey: CLFQKSWHWHXBKU-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.02
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 171604914) is 14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is Cc1cc(-c2cc3ccccc3o2)cc(C)c1N1c2cc(C(C)(C)C)cc3c2B(c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2sc3ccc(C(C)(C)C)cc3c21.

What is the InChIKey of 14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is CLFQKSWHWHXBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H61BN2OS/c1-34-27-37(49-29-36-17-15-16-18-48(36)62-49)28-35(2)52(34)61-47-33-41(58(12,13)14)32-46-51(47)59(54-53(61)43-30-39(56(6,7)8)22-26-50(43)63-54)44-31-40(57(9,10)11)21-25-45(44)60(46)42-23-19-38(20-24-42)55(3,4)5/h15-33H,1-14H3.

What are the key properties of 14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 845.02 g/mol, XLogP of 15.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(1-benzofuran-2-yl)-2,6-dimethylphenyl]-4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 171604914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).