29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene

C71H67BN2OS — CID 174121004

About 29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene

29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene (PubChem CID 174121004) has the molecular formula C71H67BN2OS and a molecular weight of 1007.21 g/mol. Its IUPAC name is 29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene.

Molecular Properties

• Compound Name: 29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene
• PubChem CID: 174121004
• Molecular Formula: C71H67BN2OS
• Molecular Weight: 1007.21 g/mol
• Exact Mass: 1006.51
• IUPAC Name: 29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6c8c(sc9ccccc98)c(c3c64)-c3cc4c(cc32)-c2cc3c(cc2C4(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC7(C)C)oc2ccccc25)cc1
• InChI: InChI=1S/C71H67BN2OS/c1-66(2,3)38-22-24-39(25-23-38)74-55-34-43-42-30-49-51(69(8,9)28-26-67(49,4)5)35-48(42)71(12,13)47(43)31-46(55)62-63-64-60(61-41-19-15-17-21-59(41)76-65(61)62)45-32-50-52(70(10,11)29-27-68(50,6)7)36-54(45)73(64)56-37-58-44(33-53(56)72(63)74)40-18-14-16-20-57(40)75-58/h14-25,30-37H,26-29H2,1-13H3
• InChIKey: LQDXYMFYBZCGGM-UHFFFAOYSA-N
• XLogP: 18.59
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.21
LogP ≤ 5	18.59
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 29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene?

The IUPAC name of 29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene (CID 174121004) is 29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene.

What is the SMILES notation for 29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene?

The canonical SMILES for 29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6c8c(sc9ccccc98)c(c3c64)-c3cc4c(cc32)-c2cc3c(cc2C4(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC7(C)C)oc2ccccc25)cc1.

What is the InChIKey of 29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene?

The InChIKey is LQDXYMFYBZCGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H67BN2OS/c1-66(2,3)38-22-24-39(25-23-38)74-55-34-43-42-30-49-51(69(8,9)28-26-67(49,4)5)35-48(42)71(12,13)47(43)31-46(55)62-63-64-60(61-41-19-15-17-21-59(41)76-65(61)62)45-32-50-52(70(10,11)29-27-68(50,6)7)36-54(45)73(64)56-37-58-44(33-53(56)72(63)74)40-18-14-16-20-57(40)75-58/h14-25,30-37H,26-29H2,1-13H3.

What are the key properties of 29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene?

29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene has a molecular weight of 1007.21 g/mol, XLogP of 18.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 29-(4-tert-butylphenyl)-15,15,19,19,22,22,48,48,51,51-decamethyl-40-oxa-9-thia-29,44-diaza-30-borapentadecacyclo[28.24.2.02,10.03,8.011,56.012,28.014,26.016,25.018,23.031,43.033,41.034,39.044,55.045,54.047,52]hexapentaconta-1(55),2(10),3,5,7,11(56),12,14(26),16,18(23),24,27,31,33(41),34,36,38,42,45,47(52),53-henicosaene is sourced from PubChem (CID 174121004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).