19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene

C60H59BN2 — CID 174118904

About 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene

19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene (PubChem CID 174118904) has the molecular formula C60H59BN2 and a molecular weight of 818.96 g/mol. Its IUPAC name is 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene.

Molecular Properties

• Compound Name: 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene
• PubChem CID: 174118904
• Molecular Formula: C60H59BN2
• Molecular Weight: 818.96 g/mol
• Exact Mass: 818.48
• IUPAC Name: 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc(C(C)(C)C)cc5c5c6c(c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)C(C)(C)c2ccccc2-6)cc1
• InChI: InChI=1S/C60H59BN2/c1-56(2,3)34-22-26-37(27-23-34)63-49-33-45-40(38-18-14-16-20-43(38)59(45,10)11)32-42(49)52-53-50(39-19-15-17-21-44(39)60(53,12)13)51-41-30-35(57(4,5)6)24-28-47(41)62-48-29-25-36(58(7,8)9)31-46(48)61(63)54(52)55(51)62/h14-33H,1-13H3
• InChIKey: YVHWLVJYCNMEAS-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.96
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene?

The IUPAC name of 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene (CID 174118904) is 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene.

What is the SMILES notation for 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene?

The canonical SMILES for 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc(C(C)(C)C)cc5c5c6c(c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)C(C)(C)c2ccccc2-6)cc1.

What is the InChIKey of 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene?

The InChIKey is YVHWLVJYCNMEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59BN2/c1-56(2,3)34-22-26-37(27-23-34)63-49-33-45-40(38-18-14-16-20-43(38)59(45,10)11)32-42(49)52-53-50(39-19-15-17-21-44(39)60(53,12)13)51-41-30-35(57(4,5)6)24-28-47(41)62-48-29-25-36(58(7,8)9)31-46(48)61(63)54(52)55(51)62/h14-33H,1-13H3.

What are the key properties of 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene?

19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene has a molecular weight of 818.96 g/mol, XLogP of 14.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19,27-ditert-butyl-15-(4-tert-butylphenyl)-11,11,38,38-tetramethyl-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaene is sourced from PubChem (CID 174118904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).