40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene]

C59H39BN2OS — CID 174130490

About 40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene]

40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene] (PubChem CID 174130490) has the molecular formula C59H39BN2OS and a molecular weight of 834.85 g/mol. Its IUPAC name is 40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene].

Molecular Properties

• Compound Name: 40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene]
• PubChem CID: 174130490
• Molecular Formula: C59H39BN2OS
• Molecular Weight: 834.85 g/mol
• Exact Mass: 834.29
• IUPAC Name: 40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene]
• SMILES: CC(C)(C)c1ccc(N2B3c4cccc5c4N(c4ccccc4C54c5ccccc5-c5ccccc54)c4c3c(cc3oc5ccccc5c43)-c3cc4sc5ccccc5c4cc32)cc1
• InChI: InChI=1S/C59H39BN2OS/c1-58(2,3)34-27-29-35(30-28-34)62-49-31-41-38-17-7-13-26-52(38)64-53(41)33-40(49)42-32-51-54(39-18-6-12-25-50(39)63-51)57-55(42)60(62)47-23-14-22-46-56(47)61(57)48-24-11-10-21-45(48)59(46)43-19-8-4-15-36(43)37-16-5-9-20-44(37)59/h4-33H,1-3H3
• InChIKey: JADVECSQMYELQM-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.85
LogP ≤ 5	14.64
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 40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene]?

The IUPAC name of 40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene] (CID 174130490) is 40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene].

What is the SMILES notation for 40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene]?

The canonical SMILES for 40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene] is CC(C)(C)c1ccc(N2B3c4cccc5c4N(c4ccccc4C54c5ccccc5-c5ccccc54)c4c3c(cc3oc5ccccc5c43)-c3cc4sc5ccccc5c4cc32)cc1.

What is the InChIKey of 40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene]?

The InChIKey is JADVECSQMYELQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39BN2OS/c1-58(2,3)34-27-29-35(30-28-34)62-49-31-41-38-17-7-13-26-52(38)64-53(41)33-40(49)42-32-51-54(39-18-6-12-25-50(39)63-51)57-55(42)60(62)47-23-14-22-46-56(47)61(57)48-24-11-10-21-45(48)59(46)43-19-8-4-15-36(43)37-16-5-9-20-44(37)59/h4-33H,1-3H3.

What are the key properties of 40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene]?

40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene] has a molecular weight of 834.85 g/mol, XLogP of 14.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 40-(4-tert-butylphenyl)spiro[23-oxa-30-thia-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.017,22.027,39.029,37.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15(41),16(24),17,19,21,25,27(39),28,31,33,35,37-octadecaene-7,9'-fluorene] is sourced from PubChem (CID 174130490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).