26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene

C64H54BN3O2 — CID 174122275

About 26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene

26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene (PubChem CID 174122275) has the molecular formula C64H54BN3O2 and a molecular weight of 907.97 g/mol. Its IUPAC name is 26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene.

Molecular Properties

• Compound Name: 26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene
• PubChem CID: 174122275
• Molecular Formula: C64H54BN3O2
• Molecular Weight: 907.97 g/mol
• Exact Mass: 907.43
• IUPAC Name: 26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)oc5cc4-n4c5cc6oc7ccccc7c6cc5c5ccc(c3c54)-c3cc4c(cc32)C(C)(C)c2cc3c(cc2-4)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C64H54BN3O2/c1-61(2,3)36-19-21-37(22-20-36)68-53-31-47-41(42-29-48-49(30-46(42)64(47,8)9)63(6,7)26-25-62(48,4)5)27-43(53)39-23-24-40-44-28-45-38-17-13-14-18-55(38)69-56(45)33-52(44)67-54-34-57-51(32-50(54)65(68)58(39)59(40)67)66-60(70-57)35-15-11-10-12-16-35/h10-24,27-34H,25-26H2,1-9H3
• InChIKey: WHRCYJNRACUFAZ-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 47.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.97
LogP ≤ 5	15.68
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 26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene?

The IUPAC name of 26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene (CID 174122275) is 26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene.

What is the SMILES notation for 26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene?

The canonical SMILES for 26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)oc5cc4-n4c5cc6oc7ccccc7c6cc5c5ccc(c3c54)-c3cc4c(cc32)C(C)(C)c2cc3c(cc2-4)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene?

The InChIKey is WHRCYJNRACUFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54BN3O2/c1-61(2,3)36-19-21-37(22-20-36)68-53-31-47-41(42-29-48-49(30-46(42)64(47,8)9)63(6,7)26-25-62(48,4)5)27-43(53)39-23-24-40-44-28-45-38-17-13-14-18-55(38)69-56(45)33-52(44)67-54-34-57-51(32-50(54)65(68)58(39)59(40)67)66-60(70-57)35-15-11-10-12-16-35/h10-24,27-34H,25-26H2,1-9H3.

What are the key properties of 26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene?

26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene has a molecular weight of 907.97 g/mol, XLogP of 15.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(4-tert-butylphenyl)-30,30,34,34,37,37-hexamethyl-20-phenyl-11,19-dioxa-15,21,26-triaza-25-boratridecacyclo[23.21.2.02,14.04,12.05,10.015,47.016,24.018,22.027,43.029,41.031,40.033,38.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(22),20,23,27,29(41),31,33(38),39,42,44(48),45-nonadecaene is sourced from PubChem (CID 174122275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).