7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene

C72H64B2N4 — CID 176740197

About 7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene

7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene (PubChem CID 176740197) has the molecular formula C72H64B2N4 and a molecular weight of 1006.96 g/mol. Its IUPAC name is 7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene.

Molecular Properties

• Compound Name: 7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene
• PubChem CID: 176740197
• Molecular Formula: C72H64B2N4
• Molecular Weight: 1006.96 g/mol
• Exact Mass: 1006.53
• IUPAC Name: 7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c2c4c(c5c1B3c1cc3c(cc1N5)C(C)(C)c1ccccc1-3)-n1c3ccccc3c3cc(C(C)(C)C)cc(c31)B4c1cc3c(cc1N2)C(C)(C)c1ccccc1-3
• InChI: InChI=1S/C72H64B2N4/c1-68(2,3)37-26-27-59-45(28-37)47-30-39(70(7,8)9)32-55-65(47)78(59)67-61-62(75-57-36-51-44(34-53(57)74(55)61)41-21-15-18-24-49(41)72(51,12)13)66-60-63(67)76-56-35-50-43(40-20-14-17-23-48(40)71(50,10)11)33-52(56)73(60)54-31-38(69(4,5)6)29-46-42-22-16-19-25-58(42)77(66)64(46)54/h14-36,75-76H,1-13H3
• InChIKey: WOMFAMVHTUVPKQ-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 33.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.96
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	2
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 7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene?

The IUPAC name of 7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene (CID 176740197) is 7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene.

What is the SMILES notation for 7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene?

The canonical SMILES for 7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c2c4c(c5c1B3c1cc3c(cc1N5)C(C)(C)c1ccccc1-3)-n1c3ccccc3c3cc(C(C)(C)C)cc(c31)B4c1cc3c(cc1N2)C(C)(C)c1ccccc1-3.

What is the InChIKey of 7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene?

The InChIKey is WOMFAMVHTUVPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H64B2N4/c1-68(2,3)37-26-27-59-45(28-37)47-30-39(70(7,8)9)32-55-65(47)78(59)67-61-62(75-57-36-51-44(34-53(57)74(55)61)41-21-15-18-24-49(41)72(51,12)13)66-60-63(67)76-56-35-50-43(40-20-14-17-23-48(40)71(50,10)11)33-52(56)73(60)54-31-38(69(4,5)6)29-46-42-22-16-19-25-58(42)77(66)64(46)54/h14-36,75-76H,1-13H3.

What are the key properties of 7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene?

7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene has a molecular weight of 1006.96 g/mol, XLogP of 14.16, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12,41-tritert-butyl-25,25,54,54-tetramethyl-3,29,32,58-tetraza-15,44-diboraheptadecacyclo[29.27.1.12,15.13,10.132,39.04,9.016,28.018,26.019,24.033,38.044,59.045,57.047,55.048,53.014,62.030,61.043,60]dohexaconta-1(59),2(61),4(9),5,7,10(62),11,13,16,18(26),19,21,23,27,30,33,35,37,39(60),40,42,45,47(55),48,50,52,56-heptacosaene is sourced from PubChem (CID 176740197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).