26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine

C66H40B2N4O3 — CID 168813614

About 26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine

26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine (PubChem CID 168813614) has the molecular formula C66H40B2N4O3 and a molecular weight of 958.70 g/mol. Its IUPAC name is 26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine.

Molecular Properties

• Compound Name: 26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine
• PubChem CID: 168813614
• Molecular Formula: C66H40B2N4O3
• Molecular Weight: 958.70 g/mol
• Exact Mass: 958.33
• IUPAC Name: 26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cc4c5c6c2B3c2cccc3c2N6c2c(cc6c(oc7ccccc76)c2N3c2ccccc2)B5c2ccc(N(c3ccccc3)c3ccccc3)cc2O4)cc1
• InChI: InChI=1S/C66H40B2N4O3/c1-6-19-41(20-7-1)69(42-21-8-2-9-22-42)46-33-35-50-56(37-46)73-58-40-59-61-64-60(58)67(50)52-30-18-31-54-62(52)72(64)63-53(39-49-48-29-16-17-32-55(48)75-66(49)65(63)71(54)45-27-14-5-15-28-45)68(61)51-36-34-47(38-57(51)74-59)70(43-23-10-3-11-24-43)44-25-12-4-13-26-44/h1-40H
• InChIKey: XGBUPDANDXXVIS-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 44.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.70
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine?

The IUPAC name of 26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine (CID 168813614) is 26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine.

What is the SMILES notation for 26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine?

The canonical SMILES for 26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cc4c5c6c2B3c2cccc3c2N6c2c(cc6c(oc7ccccc76)c2N3c2ccccc2)B5c2ccc(N(c3ccccc3)c3ccccc3)cc2O4)cc1.

What is the InChIKey of 26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine?

The InChIKey is XGBUPDANDXXVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40B2N4O3/c1-6-19-41(20-7-1)69(42-21-8-2-9-22-42)46-33-35-50-56(37-46)73-58-40-59-61-64-60(58)67(50)52-30-18-31-54-62(52)72(64)63-53(39-49-48-29-16-17-32-55(48)75-66(49)65(63)71(54)45-27-14-5-15-28-45)68(61)51-36-34-47(38-57(51)74-59)70(43-23-10-3-11-24-43)44-25-12-4-13-26-44/h1-40H.

What are the key properties of 26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine?

26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine has a molecular weight of 958.70 g/mol, XLogP of 13.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 26-N,26-N,36-N,36-N,16-pentakis-phenyl-13,29,33-trioxa-2,16-diaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine is sourced from PubChem (CID 168813614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).