7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene

C78H78B2N2O2 — CID 176854339

About 7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene

7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene (PubChem CID 176854339) has the molecular formula C78H78B2N2O2 and a molecular weight of 1097.12 g/mol. Its IUPAC name is 7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene.

Molecular Properties

• Compound Name: 7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene
• PubChem CID: 176854339
• Molecular Formula: C78H78B2N2O2
• Molecular Weight: 1097.12 g/mol
• Exact Mass: 1096.62
• IUPAC Name: 7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene
• SMILES: CCC(C)c1ccc2c(c1)c1cc(C(C)CC)cc3c1n2-c1c2c4c(c5c1B3c1cc(-c3ccc(C(C)(C)C)cc3)ccc1O5)-n1c3ccc(C(C)CC)cc3c3cc(C(C)CC)cc(c31)B4c1cc(-c3ccc(C(C)(C)C)cc3)ccc1O2
• InChI: InChI=1S/C78H78B2N2O2/c1-15-43(5)49-23-31-65-57(35-49)59-37-53(45(7)17-3)41-63-71(59)81(65)73-69-76(84-67-33-25-51(39-61(67)79(63)69)47-19-27-55(28-20-47)77(9,10)11)74-70-75(73)83-68-34-26-52(48-21-29-56(30-22-48)78(12,13)14)40-62(68)80(70)64-42-54(46(8)18-4)38-60-58-36-50(44(6)16-2)24-32-66(58)82(74)72(60)64/h19-46H,15-18H2,1-14H3
• InChIKey: SHNKNLYZKAPCGY-UHFFFAOYSA-N
• XLogP: 17.73
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.12
LogP ≤ 5	17.73
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 7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?

The IUPAC name of 7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene (CID 176854339) is 7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene.

What is the SMILES notation for 7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?

The canonical SMILES for 7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene is CCC(C)c1ccc2c(c1)c1cc(C(C)CC)cc3c1n2-c1c2c4c(c5c1B3c1cc(-c3ccc(C(C)(C)C)cc3)ccc1O5)-n1c3ccc(C(C)CC)cc3c3cc(C(C)CC)cc(c31)B4c1cc(-c3ccc(C(C)(C)C)cc3)ccc1O2.

What is the InChIKey of 7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?

The InChIKey is SHNKNLYZKAPCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H78B2N2O2/c1-15-43(5)49-23-31-65-57(35-49)59-37-53(45(7)17-3)41-63-71(59)81(65)73-69-76(84-67-33-25-51(39-61(67)79(63)69)47-19-27-55(28-20-47)77(9,10)11)74-70-75(73)83-68-34-26-52(48-21-29-56(30-22-48)78(12,13)14)40-62(68)80(70)64-42-54(46(8)18-4)38-60-58-36-50(44(6)16-2)24-32-66(58)82(74)72(60)64/h19-46H,15-18H2,1-14H3.

What are the key properties of 7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?

7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene has a molecular weight of 1097.12 g/mol, XLogP of 17.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12,29,34-tetra(butan-2-yl)-18,40-bis(4-tert-butylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene is sourced from PubChem (CID 176854339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).