4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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

C68H71BN2S — CID 176786290

About 4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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

4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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 176786290) has the molecular formula C68H71BN2S and a molecular weight of 959.21 g/mol. Its IUPAC name is 4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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: 4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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: 176786290
• Molecular Formula: C68H71BN2S
• Molecular Weight: 959.21 g/mol
• Exact Mass: 958.54
• IUPAC Name: 4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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: CC(C)(C)c1ccc(-c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5sc6ccc(C7CCCCC7)cc6c5N(c5cccc6c5-c5ccccc5C65CCCCC5)c5cc(C(C)(C)C)cc3c54)cc2)cc1
• InChI: InChI=1S/C68H71BN2S/c1-65(2,3)47-30-25-44(26-31-47)45-27-33-50(34-28-45)70-56-35-32-48(66(4,5)6)40-55(56)69-62-58(70)41-49(67(7,8)9)42-59(62)71(63-52-39-46(43-19-12-10-13-20-43)29-36-60(52)72-64(63)69)57-24-18-23-54-61(57)51-21-14-15-22-53(51)68(54)37-16-11-17-38-68/h14-15,18,21-36,39-43H,10-13,16-17,19-20,37-38H2,1-9H3
• InChIKey: ZEFCGYPKVPHPPP-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.21
LogP ≤ 5	17.82
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 4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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 4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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 176786290) is 4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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 4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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 4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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 CC(C)(C)c1ccc(-c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5sc6ccc(C7CCCCC7)cc6c5N(c5cccc6c5-c5ccccc5C65CCCCC5)c5cc(C(C)(C)C)cc3c54)cc2)cc1.

What is the InChIKey of 4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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 ZEFCGYPKVPHPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H71BN2S/c1-65(2,3)47-30-25-44(26-31-47)45-27-33-50(34-28-45)70-56-35-32-48(66(4,5)6)40-55(56)69-62-58(70)41-49(67(7,8)9)42-59(62)71(63-52-39-46(43-19-12-10-13-20-43)29-36-60(52)72-64(63)69)57-24-18-23-54-61(57)51-21-14-15-22-53(51)68(54)37-16-11-17-38-68/h14-15,18,21-36,39-43H,10-13,16-17,19-20,37-38H2,1-9H3.

What are the key properties of 4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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?

4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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 959.21 g/mol, XLogP of 17.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-18-cyclohexyl-14-spiro[cyclohexane-1,9'-fluorene]-4'-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 176786290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).