6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene

C78H76B2N4 — CID 164666096

IUPAC6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3c1c3c4cc(C(C)(C)C)ccc4n4c3c(c3c5cc(C(C)(C)C)ccc5n-2c13)B1c2c(cccc2-4)-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc1c32
InChIInChI=1S/C78H76B2N4/c1-73(2,3)41-25-29-55-47(33-41)49-37-45(77(13,14)15)39-53-69(49)81(55)59-21-19-23-61-65(59)79(53)67-63-51-35-43(75(7,8)9)28-32-58(51)84-62-24-20-22-60-66(62)80(68(72(63)84)64-52-36-44(76(10,11)12)27-31-57(52)83(61)71(64)67)54-40-46(78(16,17)18)38-50-48-34-42(74(4,5)6)26-30-56(48)82(60)70(50)54/h19-40H,1-18H3
InChIKeyIDCVQAMCTBXTPX-UHFFFAOYSA-N
MW1091.12 g/mol
LogP16.15
Rot. Bonds

About 6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene

6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene (PubChem CID 164666096) has the molecular formula C78H76B2N4 and a molecular weight of 1091.12 g/mol. Its IUPAC name is 6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene.

Molecular Properties

Compound Name6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene
PubChem CID164666096
Molecular FormulaC78H76B2N4
Molecular Weight1091.12 g/mol
Exact Mass1090.63
IUPAC Name6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3c1c3c4cc(C(C)(C)C)ccc4n4c3c(c3c5cc(C(C)(C)C)ccc5n-2c13)B1c2c(cccc2-4)-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc1c32
InChIInChI=1S/C78H76B2N4/c1-73(2,3)41-25-29-55-47(33-41)49-37-45(77(13,14)15)39-53-69(49)81(55)59-21-19-23-61-65(59)79(53)67-63-51-35-43(75(7,8)9)28-32-58(51)84-62-24-20-22-60-66(62)80(68(72(63)84)64-52-36-44(76(10,11)12)27-31-57(52)83(61)71(64)67)54-40-46(78(16,17)18)38-50-48-34-42(74(4,5)6)26-30-56(48)82(60)70(50)54/h19-40H,1-18H3
InChIKeyIDCVQAMCTBXTPX-UHFFFAOYSA-N
XLogP16.15
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.12
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene?
The IUPAC name of 6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene (CID 164666096) is 6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene.
What is the SMILES notation for 6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene?
The canonical SMILES for 6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3c1c3c4cc(C(C)(C)C)ccc4n4c3c(c3c5cc(C(C)(C)C)ccc5n-2c13)B1c2c(cccc2-4)-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc1c32.
What is the InChIKey of 6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene?
The InChIKey is IDCVQAMCTBXTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H76B2N4/c1-73(2,3)41-25-29-55-47(33-41)49-37-45(77(13,14)15)39-53-69(49)81(55)59-21-19-23-61-65(59)79(53)67-63-51-35-43(75(7,8)9)28-32-58(51)84-62-24-20-22-60-66(62)80(68(72(63)84)64-52-36-44(76(10,11)12)27-31-57(52)83(61)71(64)67)54-40-46(78(16,17)18)38-50-48-34-42(74(4,5)6)26-30-56(48)82(60)70(50)54/h19-40H,1-18H3.
What are the key properties of 6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene?
6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene has a molecular weight of 1091.12 g/mol, XLogP of 16.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,25,33,38,52-hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene is sourced from PubChem (CID 164666096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).