21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene

C99H80B3N5O3 — CID 162713968

About 21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene

21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene (PubChem CID 162713968) has the molecular formula C99H80B3N5O3 and a molecular weight of 1420.20 g/mol. Its IUPAC name is 21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene.

Molecular Properties

• Compound Name: 21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene
• PubChem CID: 162713968
• Molecular Formula: C99H80B3N5O3
• Molecular Weight: 1420.20 g/mol
• Exact Mass: 1419.65
• IUPAC Name: 21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)N2c5ccccc5Oc5cccc(c52)B4c2cc4c(cc2N3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2cc4c(cc2O3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2cccc4c2N3c2ccccc2O4)c(C)c1
• InChI: InChI=1S/C99H80B3N5O3/c1-50-30-55(6)90(56(7)31-50)65-40-75-93-80(41-65)104-76-24-16-18-26-84(76)108-86-28-20-22-68(98(86)104)100(93)70-46-71-78(48-74(70)103-75)106(96-61(12)36-53(4)37-62(96)13)83-44-67(92-59(10)34-52(3)35-60(92)11)45-89-95(83)102(71)73-47-72-79(49-88(73)110-89)107(97-63(14)38-54(5)39-64(97)15)82-43-66(91-57(8)32-51(2)33-58(91)9)42-81-94(82)101(72)69-23-21-29-87-99(69)105(81)77-25-17-19-27-85(77)109-87/h16-49,103H,1-15H3
• InChIKey: BLOVTHCQRYQOJA-UHFFFAOYSA-N
• XLogP: 20.37
• TPSA: 52.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1420.20
LogP ≤ 5	20.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene?

The IUPAC name of 21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene (CID 162713968) is 21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene.

What is the SMILES notation for 21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene?

The canonical SMILES for 21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene is Cc1cc(C)c(-c2cc3c4c(c2)N2c5ccccc5Oc5cccc(c52)B4c2cc4c(cc2N3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2cc4c(cc2O3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2cccc4c2N3c2ccccc2O4)c(C)c1.

What is the InChIKey of 21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene?

The InChIKey is BLOVTHCQRYQOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H80B3N5O3/c1-50-30-55(6)90(56(7)31-50)65-40-75-93-80(41-65)104-76-24-16-18-26-84(76)108-86-28-20-22-68(98(86)104)100(93)70-46-71-78(48-74(70)103-75)106(96-61(12)36-53(4)37-62(96)13)83-44-67(92-59(10)34-52(3)35-60(92)11)45-89-95(83)102(71)73-47-72-79(49-88(73)110-89)107(97-63(14)38-54(5)39-64(97)15)82-43-66(91-57(8)32-51(2)33-58(91)9)42-81-94(82)101(72)69-23-21-29-87-99(69)105(81)77-25-17-19-27-85(77)109-87/h16-49,103H,1-15H3.

What are the key properties of 21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene?

21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene has a molecular weight of 1420.20 g/mol, XLogP of 20.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 21,24,31,34,41-pentakis(2,4,6-trimethylphenyl)-11,28,51-trioxa-18,24,34,38,44-pentaza-1,5,57-triboraheptadecacyclo[31.27.1.15,19.16,10.139,43.144,52.02,27.04,25.012,17.029,61.035,60.037,58.045,50.018,65.023,64.056,62.057,63]pentahexaconta-2(27),3,6(65),7,9,12,14,16,19(64),20,22,25,29,31,33(61),35(60),36,39(63),40,42,45,47,49,52,54,56(62),58-heptacosaene is sourced from PubChem (CID 162713968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).