14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

C₅₈H₆₁BN₂S₂ — CID 171605638

About 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (PubChem CID 171605638) has the molecular formula C₅₈H₆₁BN₂S₂ and a molecular weight of 861.09 g/mol. Its IUPAC name is 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

Molecular Properties

• Compound Name: 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• PubChem CID: 171605638
• Molecular Formula: C₅₈H₆₁BN₂S₂
• Molecular Weight: 861.09 g/mol
• Exact Mass: 860.44
• IUPAC Name: 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• SMILES: Cc1cc(-c2cc3ccccc3s2)cc(C)c1N1c2cc(C(C)(C)C)cc3c2B(c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2c1sc1ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C58H61BN2S2/c1-34-27-37(50-29-36-17-15-16-18-48(36)62-50)28-35(2)53(34)61-47-33-41(58(12,13)14)32-46-52(47)59(51-43-30-39(56(6,7)8)22-26-49(43)63-54(51)61)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: BPPBEBGIPJLUPU-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.09
LogP ≤ 5	15.67
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-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The IUPAC name of 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (CID 171605638) is 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

What is the SMILES notation for 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The canonical SMILES for 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is Cc1cc(-c2cc3ccccc3s2)cc(C)c1N1c2cc(C(C)(C)C)cc3c2B(c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2c1sc1ccc(C(C)(C)C)cc21.

What is the InChIKey of 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The InChIKey is BPPBEBGIPJLUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H61BN2S2/c1-34-27-37(50-29-36-17-15-16-18-48(36)62-50)28-35(2)53(34)61-47-33-41(58(12,13)14)32-46-52(47)59(51-43-30-39(56(6,7)8)22-26-49(43)63-54(51)61)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-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene has a molecular weight of 861.09 g/mol, XLogP of 15.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-4,11,20-tritert-butyl-8-(4-tert-butylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is sourced from PubChem (CID 171605638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171605638 — identifiers, structure, computed properties (public domain)

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