29-(4-tert-butylphenyl)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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

C74H73BN2O — CID 174119329

About 29-(4-tert-butylphenyl)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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 174119329) has the molecular formula C74H73BN2O and a molecular weight of 1017.22 g/mol. Its IUPAC name is 29-(4-tert-butylphenyl)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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: 174119329
• Molecular Formula: C74H73BN2O
• Molecular Weight: 1017.22 g/mol
• Exact Mass: 1016.58
• IUPAC Name: 29-(4-tert-butylphenyl)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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(c(c3c64)-c3cc4c(cc32)-c2cc3c(cc2C4(C)C)C(C)(C)CCC3(C)C)C(C)(C)c2ccccc2-8)C(C)(C)CCC7(C)C)oc2ccccc25)cc1
• InChI: InChI=1S/C74H73BN2O/c1-68(2,3)40-24-26-41(27-25-40)77-58-36-45-44-32-52-54(71(8,9)30-28-69(52,4)5)37-51(44)73(12,13)50(45)33-48(58)64-65-62(43-21-16-18-22-49(43)74(65,14)15)63-47-34-53-55(72(10,11)31-29-70(53,6)7)38-57(47)76-59-39-61-46(42-20-17-19-23-60(42)78-61)35-56(59)75(77)66(64)67(63)76/h16-27,32-39H,28-31H2,1-15H3
• InChIKey: PZTBXWKNIZQVAR-UHFFFAOYSA-N
• XLogP: 18.53
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.22
LogP ≤ 5	18.53
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 29-(4-tert-butylphenyl)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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 174119329) is 29-(4-tert-butylphenyl)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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(c(c3c64)-c3cc4c(cc32)-c2cc3c(cc2C4(C)C)C(C)(C)CCC3(C)C)C(C)(C)c2ccccc2-8)C(C)(C)CCC7(C)C)oc2ccccc25)cc1.

What is the InChIKey of 29-(4-tert-butylphenyl)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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 PZTBXWKNIZQVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H73BN2O/c1-68(2,3)40-24-26-41(27-25-40)77-58-36-45-44-32-52-54(71(8,9)30-28-69(52,4)5)37-51(44)73(12,13)50(45)33-48(58)64-65-62(43-21-16-18-22-49(43)74(65,14)15)63-47-34-53-55(72(10,11)31-29-70(53,6)7)38-57(47)76-59-39-61-46(42-20-17-19-23-60(42)78-61)35-56(59)75(77)66(64)67(63)76/h16-27,32-39H,28-31H2,1-15H3.

What are the key properties of 29-(4-tert-butylphenyl)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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 1017.22 g/mol, XLogP of 18.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 29-(4-tert-butylphenyl)-9,9,15,15,19,19,22,22,48,48,51,51-dodecamethyl-40-oxa-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 174119329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).