8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene

C112H78B4N8O8 — CID 140633412

About 8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene

8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene (PubChem CID 140633412) has the molecular formula C112H78B4N8O8 and a molecular weight of 1707.15 g/mol. Its IUPAC name is 8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene.

Molecular Properties

• Compound Name: 8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene
• PubChem CID: 140633412
• Molecular Formula: C112H78B4N8O8
• Molecular Weight: 1707.15 g/mol
• Exact Mass: 1706.63
• IUPAC Name: 8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene
• SMILES: CC(C)(C)c1ccc(C#CC#Cc2ccc(B3Oc4cc5c(cc4O3)-c3nc-5nc4[nH]c(nc5nc(nc6[nH]c(n3)c3cc7c(cc63)OB(c3ccc(C#CC#Cc6ccc(C(C)(C)C)cc6)cc3)O7)-c3cc6c(cc3-5)OB(c3ccc(C#CC#Cc5ccc(C(C)(C)C)cc5)cc3)O6)c3cc5c(cc43)OB(c3ccc(C#CC#Cc4ccc(C(C)(C)C)cc4)cc3)O5)cc2)cc1
• InChI: InChI=1S/C112H78B4N8O8/c1-109(2,3)77-45-29-69(30-46-77)21-13-17-25-73-37-53-81(54-38-73)113-125-93-61-85-86(62-94(93)126-113)102-117-101(85)121-103-87-63-95-97(129-114(127-95)82-55-39-74(40-56-82)26-18-14-22-70-31-47-78(48-32-70)110(4,5)6)65-89(87)105(118-103)123-107-91-67-99-100(132-116(131-99)84-59-43-76(44-60-84)28-20-16-24-72-35-51-80(52-36-72)112(10,11)12)68-92(91)108(120-107)124-106-90-66-98-96(64-88(90)104(119-106)122-102)128-115(130-98)83-57-41-75(42-58-83)27-19-15-23-71-33-49-79(50-34-71)111(7,8)9/h29-68H,1-12H3,(H2,117,118,119,120,121,122,123,124)
• InChIKey: OFOMDLBOFMICLW-UHFFFAOYSA-N
• XLogP: 18.34
• TPSA: 182.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1707.15
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene?

The IUPAC name of 8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene (CID 140633412) is 8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene.

What is the SMILES notation for 8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene?

The canonical SMILES for 8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene is CC(C)(C)c1ccc(C#CC#Cc2ccc(B3Oc4cc5c(cc4O3)-c3nc-5nc4[nH]c(nc5nc(nc6[nH]c(n3)c3cc7c(cc63)OB(c3ccc(C#CC#Cc6ccc(C(C)(C)C)cc6)cc3)O7)-c3cc6c(cc3-5)OB(c3ccc(C#CC#Cc5ccc(C(C)(C)C)cc5)cc3)O6)c3cc5c(cc43)OB(c3ccc(C#CC#Cc4ccc(C(C)(C)C)cc4)cc3)O5)cc2)cc1.

What is the InChIKey of 8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene?

The InChIKey is OFOMDLBOFMICLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H78B4N8O8/c1-109(2,3)77-45-29-69(30-46-77)21-13-17-25-73-37-53-81(54-38-73)113-125-93-61-85-86(62-94(93)126-113)102-117-101(85)121-103-87-63-95-97(129-114(127-95)82-55-39-74(40-56-82)26-18-14-22-70-31-47-78(48-32-70)110(4,5)6)65-89(87)105(118-103)123-107-91-67-99-100(132-116(131-99)84-59-43-76(44-60-84)28-20-16-24-72-35-51-80(52-36-72)112(10,11)12)68-92(91)108(120-107)124-106-90-66-98-96(64-88(90)104(119-106)122-102)128-115(130-98)83-57-41-75(42-58-83)27-19-15-23-71-33-49-79(50-34-71)111(7,8)9/h29-68H,1-12H3,(H2,117,118,119,120,121,122,123,124).

What are the key properties of 8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene?

8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene has a molecular weight of 1707.15 g/mol, XLogP of 18.34, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene is sourced from PubChem (CID 140633412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).