7,12,29,34-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene

C70H64B2N2O4 — CID 176881409

About 7,12,29,34-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene

7,12,29,34-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene (PubChem CID 176881409) has the molecular formula C70H64B2N2O4 and a molecular weight of 1018.92 g/mol. Its IUPAC name is 7,12,29,34-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene.

Molecular Properties

• Compound Name: 7,12,29,34-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene
• PubChem CID: 176881409
• Molecular Formula: C70H64B2N2O4
• Molecular Weight: 1018.92 g/mol
• Exact Mass: 1018.51
• IUPAC Name: 7,12,29,34-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1c3n2-c2c4c5c(c6c2B(C=3CC(C(C)(C)C)C=1)c1cc(Oc2ccccc2)ccc1O6)-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(c21)B5c1cc(Oc2ccccc2)ccc1O4
• InChI: InChI=1S/C70H64B2N2O4/c1-67(2,3)39-23-27-55-47(31-39)49-33-41(69(7,8)9)35-53-61(49)73(55)63-59-66(78-57-29-25-45(37-51(57)71(53)59)75-43-19-15-13-16-20-43)64-60-65(63)77-58-30-26-46(76-44-21-17-14-18-22-44)38-52(58)72(60)54-36-42(70(10,11)12)34-50-48-32-40(68(4,5)6)24-28-56(48)74(64)62(50)54/h13-35,37-38,42H,36H2,1-12H3
• InChIKey: OBTSHJXKQIKTJB-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 46.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.92
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene?

The IUPAC name of 7,12,29,34-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene (CID 176881409) is 7,12,29,34-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene.

What is the SMILES notation for 7,12,29,34-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene?

The canonical SMILES for 7,12,29,34-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene is CC(C)(C)c1ccc2c(c1)c1c3n2-c2c4c5c(c6c2B(C=3CC(C(C)(C)C)C=1)c1cc(Oc2ccccc2)ccc1O6)-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(c21)B5c1cc(Oc2ccccc2)ccc1O4.

What is the InChIKey of 7,12,29,34-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene?

The InChIKey is OBTSHJXKQIKTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64B2N2O4/c1-67(2,3)39-23-27-55-47(31-39)49-33-41(69(7,8)9)35-53-61(49)73(55)63-59-66(78-57-29-25-45(37-51(57)71(53)59)75-43-19-15-13-16-20-43)64-60-65(63)77-58-30-26-46(76-44-21-17-14-18-22-44)38-52(58)72(60)54-36-42(70(10,11)12)34-50-48-32-40(68(4,5)6)24-28-56(48)74(64)62(50)54/h13-35,37-38,42H,36H2,1-12H3.

What are the key properties of 7,12,29,34-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene?

7,12,29,34-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene has a molecular weight of 1018.92 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12,29,34-tetratert-butyl-18,40-diphenoxy-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),27,29,32,36(46),38(43),39,41-icosaene is sourced from PubChem (CID 176881409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).