7,12,29,34-tetra(butan-2-yl)-18,40-diphenyl-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

C70H62B2N2O2 — CID 176854559

About 7,12,29,34-tetra(butan-2-yl)-18,40-diphenyl-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-diphenyl-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 176854559) has the molecular formula C70H62B2N2O2 and a molecular weight of 984.90 g/mol. Its IUPAC name is 7,12,29,34-tetra(butan-2-yl)-18,40-diphenyl-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-diphenyl-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: 176854559
• Molecular Formula: C70H62B2N2O2
• Molecular Weight: 984.90 g/mol
• Exact Mass: 984.50
• IUPAC Name: 7,12,29,34-tetra(butan-2-yl)-18,40-diphenyl-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(-c3ccccc3)ccc1O5)-n1c3ccc(C(C)CC)cc3c3cc(C(C)CC)cc(c31)B4c1cc(-c3ccccc3)ccc1O2
• InChI: InChI=1S/C70H62B2N2O2/c1-9-39(5)45-23-27-59-51(31-45)53-33-49(41(7)11-3)37-57-65(53)73(59)67-63-70(76-61-29-25-47(35-55(61)71(57)63)43-19-15-13-16-20-43)68-64-69(67)75-62-30-26-48(44-21-17-14-18-22-44)36-56(62)72(64)58-38-50(42(8)12-4)34-54-52-32-46(40(6)10-2)24-28-60(52)74(68)66(54)58/h13-42H,9-12H2,1-8H3
• InChIKey: WTKPAKCKZPTEIQ-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.90
LogP ≤ 5	15.14
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-diphenyl-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-diphenyl-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 176854559) is 7,12,29,34-tetra(butan-2-yl)-18,40-diphenyl-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-diphenyl-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-diphenyl-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(-c3ccccc3)ccc1O5)-n1c3ccc(C(C)CC)cc3c3cc(C(C)CC)cc(c31)B4c1cc(-c3ccccc3)ccc1O2.

What is the InChIKey of 7,12,29,34-tetra(butan-2-yl)-18,40-diphenyl-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 WTKPAKCKZPTEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H62B2N2O2/c1-9-39(5)45-23-27-59-51(31-45)53-33-49(41(7)11-3)37-57-65(53)73(59)67-63-70(76-61-29-25-47(35-55(61)71(57)63)43-19-15-13-16-20-43)68-64-69(67)75-62-30-26-48(44-21-17-14-18-22-44)36-56(62)72(64)58-38-50(42(8)12-4)34-54-52-32-46(40(6)10-2)24-28-60(52)74(68)66(54)58/h13-42H,9-12H2,1-8H3.

What are the key properties of 7,12,29,34-tetra(butan-2-yl)-18,40-diphenyl-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-diphenyl-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 984.90 g/mol, XLogP of 15.14, 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-diphenyl-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 176854559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).