23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene

C65H67BN2S — CID 174120735

About 23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene

23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene (PubChem CID 174120735) has the molecular formula C65H67BN2S and a molecular weight of 919.14 g/mol. Its IUPAC name is 23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene.

Molecular Properties

• Compound Name: 23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene
• PubChem CID: 174120735
• Molecular Formula: C65H67BN2S
• Molecular Weight: 919.14 g/mol
• Exact Mass: 918.51
• IUPAC Name: 23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc(C(C)(C)C)cc5c5c6c(sc7ccccc76)c(c3c54)-c3cc4c(cc32)-c2cc3c(cc2C4(C)C)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C65H67BN2S/c1-60(2,3)36-20-24-39(25-21-36)68-52-34-42-41-32-47-48(64(12,13)29-28-63(47,10)11)35-46(41)65(14,15)45(42)33-44(52)56-57-58-54(55-40-18-16-17-19-53(40)69-59(55)56)43-30-37(61(4,5)6)22-26-50(43)67(58)51-27-23-38(62(7,8)9)31-49(51)66(57)68/h16-27,30-35H,28-29H2,1-15H3
• InChIKey: JNEWGSBJLKOOSX-UHFFFAOYSA-N
• XLogP: 16.94
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.14
LogP ≤ 5	16.94
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 23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene?

The IUPAC name of 23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene (CID 174120735) is 23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene.

What is the SMILES notation for 23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene?

The canonical SMILES for 23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc(C(C)(C)C)cc5c5c6c(sc7ccccc76)c(c3c54)-c3cc4c(cc32)-c2cc3c(cc2C4(C)C)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene?

The InChIKey is JNEWGSBJLKOOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H67BN2S/c1-60(2,3)36-20-24-39(25-21-36)68-52-34-42-41-32-47-48(64(12,13)29-28-63(47,10)11)35-46(41)65(14,15)45(42)33-44(52)56-57-58-54(55-40-18-16-17-19-53(40)69-59(55)56)43-30-37(61(4,5)6)22-26-50(43)67(58)51-27-23-38(62(7,8)9)31-49(51)66(57)68/h16-27,30-35H,28-29H2,1-15H3.

What are the key properties of 23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene?

23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene has a molecular weight of 919.14 g/mol, XLogP of 16.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23,31-ditert-butyl-19-(4-tert-butylphenyl)-5,5,9,9,12,12-hexamethyl-42-thia-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.06,15.08,13.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2,4(16),6,8(13),14,17,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene is sourced from PubChem (CID 174120735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).