4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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

C62H61BN2S — CID 176786390

About 4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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

4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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 176786390) has the molecular formula C62H61BN2S and a molecular weight of 877.06 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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: 4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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: 176786390
• Molecular Formula: C62H61BN2S
• Molecular Weight: 877.06 g/mol
• Exact Mass: 876.46
• IUPAC Name: 4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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: Cc1cc2c3c(c1)N(c1cccc4c1-c1ccccc1C41CCCC1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc(C(C)(C)C)ccc1N2c1ccc(-c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C62H61BN2S/c1-38-34-52-56-53(35-38)65(51-19-15-18-48-55(51)45-16-11-12-17-47(45)62(48)32-13-14-33-62)57-46-36-42(60(5,6)7)27-31-54(46)66-58(57)63(56)49-37-43(61(8,9)10)26-30-50(49)64(52)44-28-22-40(23-29-44)39-20-24-41(25-21-39)59(2,3)4/h11-12,15-31,34-37H,13-14,32-33H2,1-10H3
• InChIKey: KENZQCAODLQSCP-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.06
LogP ≤ 5	15.69
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 4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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 4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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 176786390) is 4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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 4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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 4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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 Cc1cc2c3c(c1)N(c1cccc4c1-c1ccccc1C41CCCC1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc(C(C)(C)C)ccc1N2c1ccc(-c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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 KENZQCAODLQSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H61BN2S/c1-38-34-52-56-53(35-38)65(51-19-15-18-48-55(51)45-16-11-12-17-47(45)62(48)32-13-14-33-62)57-46-36-42(60(5,6)7)27-31-54(46)66-58(57)63(56)49-37-43(61(8,9)10)26-30-50(49)64(52)44-28-22-40(23-29-44)39-20-24-41(25-21-39)59(2,3)4/h11-12,15-31,34-37H,13-14,32-33H2,1-10H3.

What are the key properties of 4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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?

4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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 877.06 g/mol, XLogP of 15.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-11-methyl-14-spiro[cyclopentane-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 176786390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).