31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene

C114H87B3N6S2 — CID 176830450

About 31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene

31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene (PubChem CID 176830450) has the molecular formula C114H87B3N6S2 and a molecular weight of 1637.56 g/mol. Its IUPAC name is 31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene.

Molecular Properties

• Compound Name: 31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene
• PubChem CID: 176830450
• Molecular Formula: C114H87B3N6S2
• Molecular Weight: 1637.56 g/mol
• Exact Mass: 1636.67
• IUPAC Name: 31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(C(C)(C)C)cc4c3B(c3c2cc2c5c3Sc3ccccc3B5c3cccc5c3N2c2ccccc2N5c2ccccc2)c2c(cc3c5c2Sc2ccccc2B5c2cccc5c2N3c2ccccc2N5c2ccccc2)N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c(-c2ccccc2)c1
• InChI: InChI=1S/C114H87B3N6S2/c1-112(2,3)74-62-79(70-38-16-10-17-39-70)106(80(63-74)71-40-18-11-19-41-71)122-93-66-76(114(7,8)9)67-94-101(93)117(104-97(122)68-95-102-110(104)124-99-60-34-28-50-83(99)115(102)85-52-36-58-91-108(85)120(95)89-56-32-30-54-87(89)118(91)77-46-24-14-25-47-77)105-98(123(94)107-81(72-42-20-12-21-43-72)64-75(113(4,5)6)65-82(107)73-44-22-13-23-45-73)69-96-103-111(105)125-100-61-35-29-51-84(100)116(103)86-53-37-59-92-109(86)121(96)90-57-33-31-55-88(90)119(92)78-48-26-15-27-49-78/h10-69H,1-9H3
• InChIKey: MOBDTIZJWRRAQA-UHFFFAOYSA-N
• XLogP: 25.42
• TPSA: 19.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1637.56
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	0
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 31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene?

The IUPAC name of 31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene (CID 176830450) is 31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene.

What is the SMILES notation for 31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene?

The canonical SMILES for 31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(C(C)(C)C)cc4c3B(c3c2cc2c5c3Sc3ccccc3B5c3cccc5c3N2c2ccccc2N5c2ccccc2)c2c(cc3c5c2Sc2ccccc2B5c2cccc5c2N3c2ccccc2N5c2ccccc2)N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c(-c2ccccc2)c1.

What is the InChIKey of 31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene?

The InChIKey is MOBDTIZJWRRAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H87B3N6S2/c1-112(2,3)74-62-79(70-38-16-10-17-39-70)106(80(63-74)71-40-18-11-19-41-71)122-93-66-76(114(7,8)9)67-94-101(93)117(104-97(122)68-95-102-110(104)124-99-60-34-28-50-83(99)115(102)85-52-36-58-91-108(85)120(95)89-56-32-30-54-87(89)118(91)77-46-24-14-25-47-77)105-98(123(94)107-81(72-42-20-12-21-43-72)64-75(113(4,5)6)65-82(107)73-44-22-13-23-45-73)69-96-103-111(105)125-100-61-35-29-51-84(100)116(103)86-53-37-59-92-109(86)121(96)90-57-33-31-55-88(90)119(92)78-48-26-15-27-49-78/h10-69H,1-9H3.

What are the key properties of 31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene?

31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene has a molecular weight of 1637.56 g/mol, XLogP of 25.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 31-tert-butyl-28,34-bis(4-tert-butyl-2,6-diphenylphenyl)-17,45-diphenyl-4,58-dithia-17,24,28,34,38,45-hexaza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene is sourced from PubChem (CID 176830450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).