29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene

C68H61BN2OS2 — CID 174120686

About 29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene

29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene (PubChem CID 174120686) has the molecular formula C68H61BN2OS2 and a molecular weight of 997.19 g/mol. Its IUPAC name is 29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene.

Molecular Properties

• Compound Name: 29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene
• PubChem CID: 174120686
• Molecular Formula: C68H61BN2OS2
• Molecular Weight: 997.19 g/mol
• Exact Mass: 996.43
• IUPAC Name: 29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5cc6c(cc5c5c7sc8ccccc8c7c(c3c54)-c3cc4oc5cc7c(cc5c4cc32)C(C)(C)CCC7(C)C)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C68H61BN2OS2/c1-64(2,3)36-20-22-37(23-21-36)71-51-30-41-40-28-45-48(68(10,11)27-25-65(45,4)5)34-54(40)72-53(41)32-44(51)58-59-39-17-13-15-19-56(39)74-63(59)60-43-29-46-47(67(8,9)26-24-66(46,6)7)33-50(43)70-52-31-42-38-16-12-14-18-55(38)73-57(42)35-49(52)69(71)61(58)62(60)70/h12-23,28-35H,24-27H2,1-11H3
• InChIKey: GTESYQUXCRZFHO-UHFFFAOYSA-N
• XLogP: 18.65
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.19
LogP ≤ 5	18.65
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 29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene?

The IUPAC name of 29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene (CID 174120686) is 29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene.

What is the SMILES notation for 29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene?

The canonical SMILES for 29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5cc6c(cc5c5c7sc8ccccc8c7c(c3c54)-c3cc4oc5cc7c(cc5c4cc32)C(C)(C)CCC7(C)C)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene?

The InChIKey is GTESYQUXCRZFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H61BN2OS2/c1-64(2,3)36-20-22-37(23-21-36)71-51-30-41-40-28-45-48(68(10,11)27-25-65(45,4)5)34-54(40)72-53(41)32-44(51)58-59-39-17-13-15-19-56(39)74-63(59)60-43-29-46-47(67(8,9)26-24-66(46,6)7)33-50(43)70-52-31-42-38-16-12-14-18-55(38)73-57(42)35-49(52)69(71)61(58)62(60)70/h12-23,28-35H,24-27H2,1-11H3.

What are the key properties of 29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene?

29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene has a molecular weight of 997.19 g/mol, XLogP of 18.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 29-(4-tert-butylphenyl)-19,19,22,22,48,48,51,51-octamethyl-15-oxa-3,34-dithia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.04,9.011,56.012,28.014,26.016,25.018,23.031,43.033,41.035,40.044,55.045,54.047,52]hexapentaconta-1(55),2(10),4,6,8,11(56),12(28),13,16,18(23),24,26,31,33(41),35,37,39,42,45,47(52),53-henicosaene is sourced from PubChem (CID 174120686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).