17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene

C108H86 — CID 162415357

About 17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene

17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene (PubChem CID 162415357) has the molecular formula C108H86 and a molecular weight of 1383.88 g/mol. Its IUPAC name is 17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene.

Molecular Properties

• Compound Name: 17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene
• PubChem CID: 162415357
• Molecular Formula: C108H86
• Molecular Weight: 1383.88 g/mol
• Exact Mass: 1382.67
• IUPAC Name: 17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene
• SMILES: CC(C)(C)c1ccc(-c2c3c4ccc5ccc6ccc7ccc(c3c3c8ccc(C(C)(C)C)cc8c8c(C(C)(C)C)cc9c%10c(-c%11ccc(C(C)(C)C)cc%11)c%11c%12ccc%13ccc%14ccc%15ccc(c%11c%11c%16ccc(C(C)(C)C)cc%16c%16c(C(C)(C)C)cc%17c2c3c8c9c%17c%16c%10%11)c2c%15c%14c%13c%122)c2c7c6c5c42)cc1
• InChI: InChI=1S/C108H86/c1-103(2,3)59-35-27-57(28-36-59)81-91-65-41-31-53-23-19-51-21-25-55-33-43-67(89-79(55)75(51)77(53)87(65)89)93(91)85-63-45-39-61(105(7,8)9)47-69(63)83-74(108(16,17)18)50-72-96-82(58-29-37-60(38-30-58)104(4,5)6)92-66-42-32-54-24-20-52-22-26-56-34-44-68(90-80(56)76(52)78(54)88(66)90)94(92)86-64-46-40-62(106(10,11)12)48-70(64)84-73(107(13,14)15)49-71-95(81)101(85)99(83)98(72)97(71)100(84)102(86)96/h19-50H,1-18H3
• InChIKey: PTYCEQWUYYEPQJ-UHFFFAOYSA-N
• XLogP: 31.96
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1383.88
LogP ≤ 5	31.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene?

The IUPAC name of 17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene (CID 162415357) is 17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene.

What is the SMILES notation for 17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene?

The canonical SMILES for 17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene is CC(C)(C)c1ccc(-c2c3c4ccc5ccc6ccc7ccc(c3c3c8ccc(C(C)(C)C)cc8c8c(C(C)(C)C)cc9c%10c(-c%11ccc(C(C)(C)C)cc%11)c%11c%12ccc%13ccc%14ccc%15ccc(c%11c%11c%16ccc(C(C)(C)C)cc%16c%16c(C(C)(C)C)cc%17c2c3c8c9c%17c%16c%10%11)c2c%15c%14c%13c%122)c2c7c6c5c42)cc1.

What is the InChIKey of 17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene?

The InChIKey is PTYCEQWUYYEPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H86/c1-103(2,3)59-35-27-57(28-36-59)81-91-65-41-31-53-23-19-51-21-25-55-33-43-67(89-79(55)75(51)77(53)87(65)89)93(91)85-63-45-39-61(105(7,8)9)47-69(63)83-74(108(16,17)18)50-72-96-82(58-29-37-60(38-30-58)104(4,5)6)92-66-42-32-54-24-20-52-22-26-56-34-44-68(90-80(56)76(52)78(54)88(66)90)94(92)86-64-46-40-62(106(10,11)12)48-70(64)84-73(107(13,14)15)49-71-95(81)101(85)99(83)98(72)97(71)100(84)102(86)96/h19-50H,1-18H3.

What are the key properties of 17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene?

17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene has a molecular weight of 1383.88 g/mol, XLogP of 31.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 17,21,48,52-tetratert-butyl-9,44-bis(4-tert-butylphenyl)docosacyclo[59.5.2.214,45.227,33.04,65.07,64.08,57.010,15.011,56.012,49.013,46.019,24.026,43.028,32.029,42.030,39.031,36.050,55.058,63.062,66.018,70.025,69]doheptaconta-1(66),2,4(65),5,7(64),8,10,12,14(70),15,17,19(24),20,22,25,27,29(42),30(39),31(36),32,34,37,40,43,45(69),46,48,50(55),51,53,56,58(63),59,61,67,71-hexatriacontaene is sourced from PubChem (CID 162415357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).