19-tert-butyl-15-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene

C58H53BN2O2 — CID 174119674

About 19-tert-butyl-15-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene

19-tert-butyl-15-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene (PubChem CID 174119674) has the molecular formula C58H53BN2O2 and a molecular weight of 820.89 g/mol. Its IUPAC name is 19-tert-butyl-15-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene.

Molecular Properties

• Compound Name: 19-tert-butyl-15-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene
• PubChem CID: 174119674
• Molecular Formula: C58H53BN2O2
• Molecular Weight: 820.89 g/mol
• Exact Mass: 820.42
• IUPAC Name: 19-tert-butyl-15-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc6c(cc5c5c7oc8ccccc8c7c(c3c54)-c3cc4c(cc32)oc2ccccc24)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C58H53BN2O2/c1-55(2,3)32-19-22-34(23-20-32)61-45-31-48-37(35-15-11-13-17-46(35)62-48)28-38(45)49-50-36-16-12-14-18-47(36)63-54(50)51-39-29-40-41(58(9,10)26-25-57(40,7)8)30-44(39)60-43-24-21-33(56(4,5)6)27-42(43)59(61)52(49)53(51)60/h11-24,27-31H,25-26H2,1-10H3
• InChIKey: PFCXQHMGINMVAD-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.89
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene?

The IUPAC name of 19-tert-butyl-15-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene (CID 174119674) is 19-tert-butyl-15-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene.

What is the SMILES notation for 19-tert-butyl-15-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene?

The canonical SMILES for 19-tert-butyl-15-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc6c(cc5c5c7oc8ccccc8c7c(c3c54)-c3cc4c(cc32)oc2ccccc24)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 19-tert-butyl-15-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene?

The InChIKey is PFCXQHMGINMVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53BN2O2/c1-55(2,3)32-19-22-34(23-20-32)61-45-31-48-37(35-15-11-13-17-46(35)62-48)28-38(45)49-50-36-16-12-14-18-47(36)63-54(50)51-39-29-40-41(58(9,10)26-25-57(40,7)8)30-44(39)60-43-24-21-33(56(4,5)6)27-42(43)59(61)52(49)53(51)60/h11-24,27-31H,25-26H2,1-10H3.

What are the key properties of 19-tert-butyl-15-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene?

19-tert-butyl-15-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene has a molecular weight of 820.89 g/mol, XLogP of 14.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-15-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-11,36-dioxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5,7,9,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaene is sourced from PubChem (CID 174119674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).