5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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

C60H53BN2OS — CID 171579353

About 5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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

5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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 171579353) has the molecular formula C60H53BN2OS and a molecular weight of 860.98 g/mol. Its IUPAC name is 5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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: 5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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: 171579353
• Molecular Formula: C60H53BN2OS
• Molecular Weight: 860.98 g/mol
• Exact Mass: 860.40
• IUPAC Name: 5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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: Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1c(sc4ccc(C(C)(C)C)cc14)B3c1ccc(C(C)(C)C)cc1N2c1ccc2c(c1)C1(c3ccccc3-2)C2CCC1CC2
• InChI: InChI=1S/C60H53BN2OS/c1-34-29-50-54-51(30-34)63(48-17-12-15-43-42-14-9-11-18-52(42)64-56(43)48)55-44-31-37(58(2,3)4)24-28-53(44)65-57(55)61(54)47-27-23-38(59(5,6)7)32-49(47)62(50)39-25-26-41-40-13-8-10-16-45(40)60(46(41)33-39)35-19-20-36(60)22-21-35/h8-18,23-33,35-36H,19-22H2,1-7H3
• InChIKey: LDRHOYLMBHXVAD-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.98
LogP ≤ 5	14.87
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 5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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 5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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 171579353) is 5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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 5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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 5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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 Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1c(sc4ccc(C(C)(C)C)cc14)B3c1ccc(C(C)(C)C)cc1N2c1ccc2c(c1)C1(c3ccccc3-2)C2CCC1CC2.

What is the InChIKey of 5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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 LDRHOYLMBHXVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H53BN2OS/c1-34-29-50-54-51(30-34)63(48-17-12-15-43-42-14-9-11-18-52(42)64-56(43)48)55-44-31-37(58(2,3)4)24-28-53(44)65-57(55)61(54)47-27-23-38(59(5,6)7)32-49(47)62(50)39-25-26-41-40-13-8-10-16-45(40)60(46(41)33-39)35-19-20-36(60)22-21-35/h8-18,23-33,35-36H,19-22H2,1-7H3.

What are the key properties of 5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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?

5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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 860.98 g/mol, XLogP of 14.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,18-ditert-butyl-14-dibenzofuran-4-yl-11-methyl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-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 171579353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).