20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene

C60H59BN2O — CID 174130750

About 20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene

20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene (PubChem CID 174130750) has the molecular formula C60H59BN2O and a molecular weight of 834.96 g/mol. Its IUPAC name is 20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene.

Molecular Properties

• Compound Name: 20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene
• PubChem CID: 174130750
• Molecular Formula: C60H59BN2O
• Molecular Weight: 834.96 g/mol
• Exact Mass: 834.47
• IUPAC Name: 20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C60H59BN2O/c1-56(2,3)34-22-26-37(27-23-34)63-48-33-44-43(59(10,11)41-19-15-16-20-42(41)60(44,12)13)32-40(48)52-53-54-50(51-38-18-14-17-21-49(38)64-55(51)52)39-30-35(57(4,5)6)24-28-46(39)62(54)47-29-25-36(58(7,8)9)31-45(47)61(53)63/h14-33H,1-13H3
• InChIKey: HGEDFOWDDPFRJN-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.96
LogP ≤ 5	14.78
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 20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene?

The IUPAC name of 20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene (CID 174130750) is 20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene.

What is the SMILES notation for 20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene?

The canonical SMILES for 20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2C4(C)C)cc1.

What is the InChIKey of 20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene?

The InChIKey is HGEDFOWDDPFRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59BN2O/c1-56(2,3)34-22-26-37(27-23-34)63-48-33-44-43(59(10,11)41-19-15-16-20-42(41)60(44,12)13)32-40(48)52-53-54-50(51-38-18-14-17-21-49(38)64-55(51)52)39-30-35(57(4,5)6)24-28-46(39)62(54)47-29-25-36(58(7,8)9)31-45(47)61(53)63/h14-33H,1-13H3.

What are the key properties of 20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene?

20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene has a molecular weight of 834.96 g/mol, XLogP of 14.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20,28-ditert-butyl-16-(4-tert-butylphenyl)-5,5,12,12-tetramethyl-39-oxa-16,24-diaza-17-boraundecacyclo[22.16.2.02,15.04,13.06,11.017,41.018,23.025,30.031,42.032,40.033,38]dotetraconta-1(41),2,4(13),6,8,10,14,18(23),19,21,25(30),26,28,31(42),32(40),33,35,37-octadecaene is sourced from PubChem (CID 174130750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).