36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene

C115H114B3N5O — CID 170544360

About 36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene

36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene (PubChem CID 170544360) has the molecular formula C115H114B3N5O and a molecular weight of 1614.65 g/mol. Its IUPAC name is 36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene.

Molecular Properties

• Compound Name: 36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene
• PubChem CID: 170544360
• Molecular Formula: C115H114B3N5O
• Molecular Weight: 1614.65 g/mol
• Exact Mass: 1613.93
• IUPAC Name: 36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene
• SMILES: Cc1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc4ccccc4cc1B3c1cc3c(cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc2c4c5c1B3c1cc3ccccc3c3c1N5c1c(cc5ccccc5c1O3)B4c1cc3ccccc3cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C115H114B3N5O/c1-65-42-96-100-97(43-65)121(82-58-76(112(14,15)16)52-77(59-82)113(17,18)19)94-63-95-89(62-88(94)116(100)86-44-66-34-26-28-36-68(66)48-92(86)119(96)80-54-72(108(2,3)4)50-73(55-80)109(5,6)7)118-91-47-71-39-31-33-41-85(71)107-104(91)123-103-90(46-70-38-30-32-40-84(70)106(103)124-107)117-87-45-67-35-27-29-37-69(67)49-93(87)120(81-56-74(110(8,9)10)51-75(57-81)111(11,12)13)98-64-99(102(118)105(123)101(98)117)122(95)83-60-78(114(20,21)22)53-79(61-83)115(23,24)25/h26-64H,1-25H3
• InChIKey: WRSDIHIMXFVRMW-UHFFFAOYSA-N
• XLogP: 25.87
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1614.65
LogP ≤ 5	25.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene?

The IUPAC name of 36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene (CID 170544360) is 36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene.

What is the SMILES notation for 36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene?

The canonical SMILES for 36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene is Cc1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc4ccccc4cc1B3c1cc3c(cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc2c4c5c1B3c1cc3ccccc3c3c1N5c1c(cc5ccccc5c1O3)B4c1cc3ccccc3cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene?

The InChIKey is WRSDIHIMXFVRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H114B3N5O/c1-65-42-96-100-97(43-65)121(82-58-76(112(14,15)16)52-77(59-82)113(17,18)19)94-63-95-89(62-88(94)116(100)86-44-66-34-26-28-36-68(66)48-92(86)119(96)80-54-72(108(2,3)4)50-73(55-80)109(5,6)7)118-91-47-71-39-31-33-41-85(71)107-104(91)123-103-90(46-70-38-30-32-40-84(70)106(103)124-107)117-87-45-67-35-27-29-37-69(67)49-93(87)120(81-56-74(110(8,9)10)51-75(57-81)111(11,12)13)98-64-99(102(118)105(123)101(98)117)122(95)83-60-78(114(20,21)22)53-79(61-83)115(23,24)25/h26-64H,1-25H3.

What are the key properties of 36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene?

36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene has a molecular weight of 1614.65 g/mol, XLogP of 25.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene is sourced from PubChem (CID 170544360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).