36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene

C134H84B4N8O6 — CID 158039909

About 36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene

36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene (PubChem CID 158039909) has the molecular formula C134H84B4N8O6 and a molecular weight of 1945.44 g/mol. Its IUPAC name is 36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene.

Molecular Properties

• Compound Name: 36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene
• PubChem CID: 158039909
• Molecular Formula: C134H84B4N8O6
• Molecular Weight: 1945.44 g/mol
• Exact Mass: 1944.69
• IUPAC Name: 36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene
• SMILES: Cc1ccc(N2c3cccc4c3B3c5c2cc(C)cc5N(c2ccc(C)cc2)c2c3c(cc3c5c6c(cc23)Oc2cccc3c2B6c2c(cc(C)cc2N5c2ccc(C)cc2)N3c2ccc(C)cc2)O4)cc1.c1ccc(N2c3cccc4c3B3c5c(cccc5N4c4ccc5oc6ccccc6c5c4)Oc4cc5c6c7c(cc5c2c43)Oc2cccc3c2B7c2c(cc4c(oc5ccccc54)c2N3c2ccccc2)N6c2ccccc2)cc1
• InChI: InChI=1S/C70H38B2N4O4.C64H46B2N4O2/c1-4-17-39(18-5-1)74-50-26-14-25-49-61(50)71-62-51(73(49)42-33-34-56-45(35-42)43-23-10-12-29-54(43)77-56)27-15-31-57(62)78-59-38-47-46(67(74)65(59)71)37-60-66-68(47)76(41-21-8-3-9-22-41)53-36-48-44-24-11-13-30-55(44)80-70(48)69-64(53)72(66)63-52(28-16-32-58(63)79-60)75(69)40-19-6-2-7-20-40;1-35-13-21-41(22-14-35)67-47-9-7-11-53-59(47)65-57-49(67)29-39(5)31-51(57)69(43-25-17-37(3)18-26-43)63-45-34-56-62-64(46(45)33-55(71-53)61(63)65)70(44-27-19-38(4)20-28-44)52-32-40(6)30-50-58(52)66(62)60-48(10-8-12-54(60)72-56)68(50)42-23-15-36(2)16-24-42/h1-38H;7-34H,1-6H3
• InChIKey: FIFLQAWIGXJECJ-UHFFFAOYSA-N
• XLogP: 28.08
• TPSA: 89.12 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1945.44
LogP ≤ 5	28.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene?

The IUPAC name of 36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene (CID 158039909) is 36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene.

What is the SMILES notation for 36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene?

The canonical SMILES for 36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene is Cc1ccc(N2c3cccc4c3B3c5c2cc(C)cc5N(c2ccc(C)cc2)c2c3c(cc3c5c6c(cc23)Oc2cccc3c2B6c2c(cc(C)cc2N5c2ccc(C)cc2)N3c2ccc(C)cc2)O4)cc1.c1ccc(N2c3cccc4c3B3c5c(cccc5N4c4ccc5oc6ccccc6c5c4)Oc4cc5c6c7c(cc5c2c43)Oc2cccc3c2B7c2c(cc4c(oc5ccccc54)c2N3c2ccccc2)N6c2ccccc2)cc1.

What is the InChIKey of 36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene?

The InChIKey is FIFLQAWIGXJECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H38B2N4O4.C64H46B2N4O2/c1-4-17-39(18-5-1)74-50-26-14-25-49-61(50)71-62-51(73(49)42-33-34-56-45(35-42)43-23-10-12-29-54(43)77-56)27-15-31-57(62)78-59-38-47-46(67(74)65(59)71)37-60-66-68(47)76(41-21-8-3-9-22-41)53-36-48-44-24-11-13-30-55(44)80-70(48)69-64(53)72(66)63-52(28-16-32-58(63)79-60)75(69)40-19-6-2-7-20-40;1-35-13-21-41(22-14-35)67-47-9-7-11-53-59(47)65-57-49(67)29-39(5)31-51(57)69(43-25-17-37(3)18-26-43)63-45-34-56-62-64(46(45)33-55(71-53)61(63)65)70(44-27-19-38(4)20-28-44)52-32-40(6)30-50-58(52)66(62)60-48(10-8-12-54(60)72-56)68(50)42-23-15-36(2)16-24-42/h1-38H;7-34H,1-6H3.

What are the key properties of 36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene?

36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene has a molecular weight of 1945.44 g/mol, XLogP of 28.08, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 36-dibenzofuran-2-yl-2,48,49-triphenyl-12,23,42-trioxa-2,36,48,49-tetraza-16,29-diboratetradecacyclo[22.21.1.114,18.127,31.129,37.03,15.05,13.06,11.016,46.017,22.026,45.028,43.030,35.041,47]nonatetraconta-1(45),3(15),4,6,8,10,13,17,19,21,24(46),25,27,30,32,34,37(47),38,40,43-icosaene;16,35-dimethyl-13,19,38,40-tetrakis(4-methylphenyl)-24,42-dioxa-13,19,38,40-tetraza-6,31-diboradodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene is sourced from PubChem (CID 158039909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).