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

C84H74B2N2O2 — CID 176854356

About 7,12,29,34-tetrakis(4-tert-butylphenyl)-18,40-dimethyl-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-dimethyl-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 176854356) has the molecular formula C84H74B2N2O2 and a molecular weight of 1165.15 g/mol. Its IUPAC name is 7,12,29,34-tetrakis(4-tert-butylphenyl)-18,40-dimethyl-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-dimethyl-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: 176854356
• Molecular Formula: C84H74B2N2O2
• Molecular Weight: 1165.15 g/mol
• Exact Mass: 1164.59
• IUPAC Name: 7,12,29,34-tetrakis(4-tert-butylphenyl)-18,40-dimethyl-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: Cc1ccc2c(c1)B1c3c(c4c5c(c3-n3c6ccc(-c7ccc(C(C)(C)C)cc7)cc6c6cc(-c7ccc(C(C)(C)C)cc7)cc1c63)Oc1ccc(C)cc1B5c1cc(-c3ccc(C(C)(C)C)cc3)cc3c5cc(-c6ccc(C(C)(C)C)cc6)ccc5n-4c13)O2
• InChI: InChI=1S/C84H74B2N2O2/c1-47-15-37-71-65(39-47)85-67-45-55(51-21-31-59(32-22-51)83(9,10)11)43-63-61-41-53(49-17-27-57(28-18-49)81(3,4)5)25-35-69(61)87(75(63)67)77-73(85)79(89-71)78-74-80(77)90-72-38-16-48(2)40-66(72)86(74)68-46-56(52-23-33-60(34-24-52)84(12,13)14)44-64-62-42-54(26-36-70(62)88(78)76(64)68)50-19-29-58(30-20-50)82(6,7)8/h15-46H,1-14H3
• InChIKey: WBJJYOXMIKIXGB-UHFFFAOYSA-N
• XLogP: 18.23
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.15
LogP ≤ 5	18.23
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-dimethyl-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-dimethyl-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 176854356) is 7,12,29,34-tetrakis(4-tert-butylphenyl)-18,40-dimethyl-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-dimethyl-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-dimethyl-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 Cc1ccc2c(c1)B1c3c(c4c5c(c3-n3c6ccc(-c7ccc(C(C)(C)C)cc7)cc6c6cc(-c7ccc(C(C)(C)C)cc7)cc1c63)Oc1ccc(C)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-dimethyl-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 WBJJYOXMIKIXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H74B2N2O2/c1-47-15-37-71-65(39-47)85-67-45-55(51-21-31-59(32-22-51)83(9,10)11)43-63-61-41-53(49-17-27-57(28-18-49)81(3,4)5)25-35-69(61)87(75(63)67)77-73(85)79(89-71)78-74-80(77)90-72-38-16-48(2)40-66(72)86(74)68-46-56(52-23-33-60(34-24-52)84(12,13)14)44-64-62-42-54(26-36-70(62)88(78)76(64)68)50-19-29-58(30-20-50)82(6,7)8/h15-46H,1-14H3.

What are the key properties of 7,12,29,34-tetrakis(4-tert-butylphenyl)-18,40-dimethyl-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-dimethyl-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 1165.15 g/mol, XLogP of 18.23, 4 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-dimethyl-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 176854356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).