7,12,29,34-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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

C86H78B2N2O2 — CID 176854462

About 7,12,29,34-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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 176854462) has the molecular formula C86H78B2N2O2 and a molecular weight of 1193.21 g/mol. Its IUPAC name is 7,12,29,34-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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: 176854462
• Molecular Formula: C86H78B2N2O2
• Molecular Weight: 1193.21 g/mol
• Exact Mass: 1192.62
• IUPAC Name: 7,12,29,34-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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: CCc1ccc2c(c1)B1c3c(c4c5c(c3-n3c6ccc(-c7ccc(C(C)(C)C)cc7)cc6c6cc(-c7ccc(C(C)(C)C)cc7)cc1c63)Oc1ccc(CC)cc1B5c1cc(-c3ccc(C(C)(C)C)cc3)cc3c5cc(-c6ccc(C(C)(C)C)cc6)ccc5n-4c13)O2
• InChI: InChI=1S/C86H78B2N2O2/c1-15-49-17-39-73-67(41-49)87-69-47-57(53-23-33-61(34-24-53)85(9,10)11)45-65-63-43-55(51-19-29-59(30-20-51)83(3,4)5)27-37-71(63)89(77(65)69)79-75(87)81(91-73)80-76-82(79)92-74-40-18-50(16-2)42-68(74)88(76)70-48-58(54-25-35-62(36-26-54)86(12,13)14)46-66-64-44-56(28-38-72(64)90(80)78(66)70)52-21-31-60(32-22-52)84(6,7)8/h17-48H,15-16H2,1-14H3
• InChIKey: KHHQEABZJCHRKY-UHFFFAOYSA-N
• XLogP: 18.73
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.21
LogP ≤ 5	18.73
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-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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 176854462) is 7,12,29,34-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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 CCc1ccc2c(c1)B1c3c(c4c5c(c3-n3c6ccc(-c7ccc(C(C)(C)C)cc7)cc6c6cc(-c7ccc(C(C)(C)C)cc7)cc1c63)Oc1ccc(CC)cc1B5c1cc(-c3ccc(C(C)(C)C)cc3)cc3c5cc(-c6ccc(C(C)(C)C)cc6)ccc5n-4c13)O2.

What is the InChIKey of 7,12,29,34-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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 KHHQEABZJCHRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H78B2N2O2/c1-15-49-17-39-73-67(41-49)87-69-47-57(53-23-33-61(34-24-53)85(9,10)11)45-65-63-43-55(51-19-29-59(30-20-51)83(3,4)5)27-37-71(63)89(77(65)69)79-75(87)81(91-73)80-76-82(79)92-74-40-18-50(16-2)42-68(74)88(76)70-48-58(54-25-35-62(36-26-54)86(12,13)14)46-66-64-44-56(28-38-72(64)90(80)78(66)70)52-21-31-60(32-22-52)84(6,7)8/h17-48H,15-16H2,1-14H3.

What are the key properties of 7,12,29,34-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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 1193.21 g/mol, XLogP of 18.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12,29,34-tetrakis(4-tert-butylphenyl)-18,40-diethyl-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 176854462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).