19-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene

C64H65BN2 — CID 174119192

About 19-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene

19-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene (PubChem CID 174119192) has the molecular formula C64H65BN2 and a molecular weight of 873.05 g/mol. Its IUPAC name is 19-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene.

Molecular Properties

• Compound Name: 19-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene
• PubChem CID: 174119192
• Molecular Formula: C64H65BN2
• Molecular Weight: 873.05 g/mol
• Exact Mass: 872.52
• IUPAC Name: 19-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc6c(cc5c5c7c(c(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)C(C)(C)c2ccccc2-7)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C64H65BN2/c1-59(2,3)36-23-26-38(27-24-36)67-52-34-41-39-19-15-17-21-44(39)63(11,12)46(41)32-43(52)55-56-53(40-20-16-18-22-45(40)64(56,13)14)54-42-33-47-48(62(9,10)30-29-61(47,7)8)35-51(42)66-50-28-25-37(60(4,5)6)31-49(50)65(67)57(55)58(54)66/h15-28,31-35H,29-30H2,1-14H3
• InChIKey: JNGHWFDBBMHJGF-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.05
LogP ≤ 5	15.58
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-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene?

The IUPAC name of 19-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene (CID 174119192) is 19-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene.

What is the SMILES notation for 19-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene?

The canonical SMILES for 19-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc6c(cc5c5c7c(c(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)C(C)(C)c2ccccc2-7)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 19-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene?

The InChIKey is JNGHWFDBBMHJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H65BN2/c1-59(2,3)36-23-26-38(27-24-36)67-52-34-41-39-19-15-17-21-44(39)63(11,12)46(41)32-43(52)55-56-53(40-20-16-18-22-45(40)64(56,13)14)54-42-33-47-48(62(9,10)30-29-61(47,7)8)35-51(42)66-50-28-25-37(60(4,5)6)31-49(50)65(67)57(55)58(54)66/h15-28,31-35H,29-30H2,1-14H3.

What are the key properties of 19-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene?

19-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene has a molecular weight of 873.05 g/mol, XLogP of 15.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-15-(4-tert-butylphenyl)-5,5,27,27,30,30,42,42-octamethyl-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.06,11.016,44.017,22.024,33.026,31.034,45.035,43.036,41]pentatetraconta-1(44),2,4(12),6,8,10,13,17(22),18,20,24,26(31),32,34(45),35(43),36,38,40-octadecaene is sourced from PubChem (CID 174119192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).