21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene

C91H56B4N6O — CID 170544316

About 21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene

21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene (PubChem CID 170544316) has the molecular formula C91H56B4N6O and a molecular weight of 1292.74 g/mol. Its IUPAC name is 21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene.

Molecular Properties

• Compound Name: 21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene
• PubChem CID: 170544316
• Molecular Formula: C91H56B4N6O
• Molecular Weight: 1292.74 g/mol
• Exact Mass: 1292.49
• IUPAC Name: 21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene
• SMILES: c1ccc(C2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)B2c3cccc4c3N3c6c(cccc6B6c7cc8c(cc7N(c7ccccc7)c7cc(c2c3c76)N5c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N8c2ccccc2)O4)cc1
• InChI: InChI=1S/C91H56B4N6O/c1-7-27-56(28-8-1)84-62-39-19-20-41-64(62)92-68-51-78-70(53-76(68)97(58-31-11-3-12-32-58)73-46-23-40-63(84)85(73)92)94-66-43-24-49-82-89(66)101-90-67(44-25-50-83(90)102-82)95-71-54-77-69(52-79(71)100(61-37-17-6-18-38-61)81-55-80(87(94)91(101)88(81)95)99(78)60-35-15-5-16-36-60)93-65-42-21-22-45-72(65)96(57-29-9-2-10-30-57)74-47-26-48-75(86(74)93)98(77)59-33-13-4-14-34-59/h1-55,84H
• InChIKey: QGJNUPOFEDIUMY-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 28.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1292.74
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene?

The IUPAC name of 21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene (CID 170544316) is 21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene.

What is the SMILES notation for 21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene?

The canonical SMILES for 21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene is c1ccc(C2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)B2c3cccc4c3N3c6c(cccc6B6c7cc8c(cc7N(c7ccccc7)c7cc(c2c3c76)N5c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N8c2ccccc2)O4)cc1.

What is the InChIKey of 21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene?

The InChIKey is QGJNUPOFEDIUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H56B4N6O/c1-7-27-56(28-8-1)84-62-39-19-20-41-64(62)92-68-51-78-70(53-76(68)97(58-31-11-3-12-32-58)73-46-23-40-63(84)85(73)92)94-66-43-24-49-82-89(66)101-90-67(44-25-50-83(90)102-82)95-71-54-77-69(52-79(71)100(61-37-17-6-18-38-61)81-55-80(87(94)91(101)88(81)95)99(78)60-35-15-5-16-36-60)93-65-42-21-22-45-72(65)96(57-29-9-2-10-30-57)74-47-26-48-75(86(74)93)98(77)59-33-13-4-14-34-59/h1-55,84H.

What are the key properties of 21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene?

21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene has a molecular weight of 1292.74 g/mol, XLogP of 14.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene is sourced from PubChem (CID 170544316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).