4,18-ditert-butyl-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine

C81H78BN3O2 — CID 171579242

About 4,18-ditert-butyl-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine

4,18-ditert-butyl-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine (PubChem CID 171579242) has the molecular formula C81H78BN3O2 and a molecular weight of 1136.35 g/mol. Its IUPAC name is 4,18-ditert-butyl-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine
• PubChem CID: 171579242
• Molecular Formula: C81H78BN3O2
• Molecular Weight: 1136.35 g/mol
• Exact Mass: 1135.62
• IUPAC Name: 4,18-ditert-butyl-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine
• SMILES: CC(C)(C)c1ccc(N(c2cc3c4c(c2)N(c2ccc(C5CCCCC5)cc2)c2c(oc5ccc(C(C)(C)C)cc25)B4c2cc(C(C)(C)C)ccc2N3c2cccc3c2-c2ccccc2C32C3CCC2CC3)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C81H78BN3O2/c1-78(2,3)51-35-41-56(42-36-51)83(68-27-17-23-60-59-21-14-16-28-71(59)86-76(60)68)58-47-69-74-70(48-58)85(67-26-18-25-64-73(67)61-22-13-15-24-63(61)81(64)52-31-32-53(81)34-33-52)66-43-37-55(80(7,8)9)46-65(66)82(74)77-75(62-45-54(79(4,5)6)38-44-72(62)87-77)84(69)57-39-29-50(30-40-57)49-19-11-10-12-20-49/h13-18,21-30,35-49,52-53H,10-12,19-20,31-34H2,1-9H3
• InChIKey: KRQCQGFSDYCARI-UHFFFAOYSA-N
• XLogP: 20.91
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.35
LogP ≤ 5	20.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine?

The IUPAC name of 4,18-ditert-butyl-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine (CID 171579242) is 4,18-ditert-butyl-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine.

What is the SMILES notation for 4,18-ditert-butyl-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine?

The canonical SMILES for 4,18-ditert-butyl-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine is CC(C)(C)c1ccc(N(c2cc3c4c(c2)N(c2ccc(C5CCCCC5)cc2)c2c(oc5ccc(C(C)(C)C)cc25)B4c2cc(C(C)(C)C)ccc2N3c2cccc3c2-c2ccccc2C32C3CCC2CC3)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 4,18-ditert-butyl-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine?

The InChIKey is KRQCQGFSDYCARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H78BN3O2/c1-78(2,3)51-35-41-56(42-36-51)83(68-27-17-23-60-59-21-14-16-28-71(59)86-76(60)68)58-47-69-74-70(48-58)85(67-26-18-25-64-73(67)61-22-13-15-24-63(61)81(64)52-31-32-53(81)34-33-52)66-43-37-55(80(7,8)9)46-65(66)82(74)77-75(62-45-54(79(4,5)6)38-44-72(62)87-77)84(69)57-39-29-50(30-40-57)49-19-11-10-12-20-49/h13-18,21-30,35-49,52-53H,10-12,19-20,31-34H2,1-9H3.

What are the key properties of 4,18-ditert-butyl-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine?

4,18-ditert-butyl-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine has a molecular weight of 1136.35 g/mol, XLogP of 20.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-N-(4-tert-butylphenyl)-14-(4-cyclohexylphenyl)-N-dibenzofuran-4-yl-8-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-4'-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine is sourced from PubChem (CID 171579242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).