8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene

C61H61BN2O — CID 174119378

About 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene

8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene (PubChem CID 174119378) has the molecular formula C61H61BN2O and a molecular weight of 848.98 g/mol. Its IUPAC name is 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene.

Molecular Properties

• Compound Name: 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene
• PubChem CID: 174119378
• Molecular Formula: C61H61BN2O
• Molecular Weight: 848.98 g/mol
• Exact Mass: 848.49
• IUPAC Name: 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc4c(cc32)-c2ccc(C(C)(C)C)cc2C4(C)C)cc1
• InChI: InChI=1S/C61H61BN2O/c1-57(2,3)34-19-24-38(25-20-34)64-49-33-41-39-26-21-36(59(7,8)9)30-44(39)61(13,14)45(41)32-43(49)51-52-40-17-15-16-18-50(40)65-56(52)53-42-29-35(58(4,5)6)22-27-47(42)63-48-28-23-37(60(10,11)12)31-46(48)62(64)54(51)55(53)63/h15-33H,1-14H3
• InChIKey: QNPAUSJMJOPJIS-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.98
LogP ≤ 5	15.42
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 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene?

The IUPAC name of 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene (CID 174119378) is 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene.

What is the SMILES notation for 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene?

The canonical SMILES for 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc4c(cc32)-c2ccc(C(C)(C)C)cc2C4(C)C)cc1.

What is the InChIKey of 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene?

The InChIKey is QNPAUSJMJOPJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61BN2O/c1-57(2,3)34-19-24-38(25-20-34)64-49-33-41-39-26-21-36(59(7,8)9)30-44(39)61(13,14)45(41)32-43(49)51-52-40-17-15-16-18-50(40)65-56(52)53-42-29-35(58(4,5)6)22-27-47(42)63-48-28-23-37(60(10,11)12)31-46(48)62(64)54(51)55(53)63/h15-33H,1-14H3.

What are the key properties of 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene?

8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene has a molecular weight of 848.98 g/mol, XLogP of 15.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,19,27-tritert-butyl-15-(4-tert-butylphenyl)-5,5-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2,4(12),6(11),7,9,13,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaene is sourced from PubChem (CID 174119378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).