5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene

C154H183B4N7O — CID 170544331

About 5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene

5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene (PubChem CID 170544331) has the molecular formula C154H183B4N7O and a molecular weight of 2191.45 g/mol. Its IUPAC name is 5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene.

Molecular Properties

• Compound Name: 5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene
• PubChem CID: 170544331
• Molecular Formula: C154H183B4N7O
• Molecular Weight: 2191.45 g/mol
• Exact Mass: 2190.49
• IUPAC Name: 5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene
• SMILES: CC(C)(C)c1cc(N2c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc3c4c6c2B5c2ccc(C(C)(C)C)c5c2N6c2c(ccc(C(C)(C)C)c2O5)B4c2cc4c(cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2B4c2ccc(C(C)(C)C)cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C154H183B4N7O/c1-139(2,3)88-55-59-110-122(81-88)159(102-69-90(141(7,8)9)63-91(70-102)142(10,11)12)118-51-49-53-120-130(118)155(110)114-83-116-126(85-124(114)161(120)104-73-94(145(19,20)21)65-95(74-104)146(22,23)24)163(106-77-98(149(31,32)33)67-99(78-106)150(34,35)36)128-87-129-133-136-132(128)157(116)112-61-57-108(153(43,44)45)137-134(112)165(136)135-113(62-58-109(138(135)166-137)154(46,47)48)158(133)117-84-115-125(86-127(117)164(129)107-79-100(151(37,38)39)68-101(80-107)152(40,41)42)162(105-75-96(147(25,26)27)66-97(76-105)148(28,29)30)121-54-50-52-119-131(121)156(115)111-60-56-89(140(4,5)6)82-123(111)160(119)103-71-92(143(13,14)15)64-93(72-103)144(16,17)18/h49-87H,1-48H3
• InChIKey: UCIUEUCSAODKQI-UHFFFAOYSA-N
• XLogP: 35.41
• TPSA: 31.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2191.45
LogP ≤ 5	35.41
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 5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene?

The IUPAC name of 5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene (CID 170544331) is 5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene.

What is the SMILES notation for 5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene?

The canonical SMILES for 5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene is CC(C)(C)c1cc(N2c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc3c4c6c2B5c2ccc(C(C)(C)C)c5c2N6c2c(ccc(C(C)(C)C)c2O5)B4c2cc4c(cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2B4c2ccc(C(C)(C)C)cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene?

The InChIKey is UCIUEUCSAODKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C154H183B4N7O/c1-139(2,3)88-55-59-110-122(81-88)159(102-69-90(141(7,8)9)63-91(70-102)142(10,11)12)118-51-49-53-120-130(118)155(110)114-83-116-126(85-124(114)161(120)104-73-94(145(19,20)21)65-95(74-104)146(22,23)24)163(106-77-98(149(31,32)33)67-99(78-106)150(34,35)36)128-87-129-133-136-132(128)157(116)112-61-57-108(153(43,44)45)137-134(112)165(136)135-113(62-58-109(138(135)166-137)154(46,47)48)158(133)117-84-115-125(86-127(117)164(129)107-79-100(151(37,38)39)68-101(80-107)152(40,41)42)162(105-75-96(147(25,26)27)66-97(76-105)148(28,29)30)121-54-50-52-119-131(121)156(115)111-60-56-89(140(4,5)6)82-123(111)160(119)103-71-92(143(13,14)15)64-93(72-103)144(16,17)18/h49-87H,1-48H3.

What are the key properties of 5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene?

5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene has a molecular weight of 2191.45 g/mol, XLogP of 35.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,9,25,55-tetratert-butyl-28,34,38,42,46,52-hexakis(3,5-ditert-butylphenyl)-7-oxa-14,28,34,38,42,46,52-heptaza-1,17,21,59-tetraboraoctadecacyclo[39.21.1.12,6.121,29.147,51.08,13.012,17.015,63.016,39.018,37.020,35.022,27.043,62.045,60.053,58.014,66.033,65.059,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18(37),19,22(27),23,25,29(65),30,32,35,40,43(62),44,47,49,51(64),53(58),54,56,60-heptacosaene is sourced from PubChem (CID 170544331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).