26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone

C88H78N4O8 — CID 154953176

IUPAC26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone
SMILESCCCCCCCCCCCCc1ccc(Oc2cc3c(=O)n4c5ccc6c(c5nc4c4ccc5c7c(Oc8ccc(CCCCCCCCCCCC)cc8)cc8c(=O)n9c%10ccc%11c(c%10nc9c9ccc(c2c5c34)c7c89)C(O)c2ccccc2C%11=O)C(=O)c2ccccc2C6=O)cc1
InChIInChI=1S/C88H78N4O8/c1-3-5-7-9-11-13-15-17-19-21-27-51-33-37-53(38-34-51)99-69-49-65-71-63(85-89-79-67(91(85)87(65)97)47-45-61-77(79)83(95)57-31-25-23-29-55(57)81(61)93)44-42-60-74-70(100-54-39-35-52(36-40-54)28-22-20-18-16-14-12-10-8-6-4-2)50-66-72-64(43-41-59(76(72)74)73(69)75(60)71)86-90-80-68(92(86)88(66)98)48-46-62-78(80)84(96)58-32-26-24-30-56(58)82(62)94/h23-26,29-50,83,95H,3-22,27-28H2,1-2H3
InChIKeyCAQGUZOBQOHTGM-UHFFFAOYSA-N
MW1319.61 g/mol
LogP21.15
Rot. Bonds26

About 26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone

26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone (PubChem CID 154953176) has the molecular formula C88H78N4O8 and a molecular weight of 1319.61 g/mol. Its IUPAC name is 26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone.

Molecular Properties

Compound Name26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone
PubChem CID154953176
Molecular FormulaC88H78N4O8
Molecular Weight1319.61 g/mol
Exact Mass1318.58
IUPAC Name26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone
SMILESCCCCCCCCCCCCc1ccc(Oc2cc3c(=O)n4c5ccc6c(c5nc4c4ccc5c7c(Oc8ccc(CCCCCCCCCCCC)cc8)cc8c(=O)n9c%10ccc%11c(c%10nc9c9ccc(c2c5c34)c7c89)C(O)c2ccccc2C%11=O)C(=O)c2ccccc2C6=O)cc1
InChIInChI=1S/C88H78N4O8/c1-3-5-7-9-11-13-15-17-19-21-27-51-33-37-53(38-34-51)99-69-49-65-71-63(85-89-79-67(91(85)87(65)97)47-45-61-77(79)83(95)57-31-25-23-29-55(57)81(61)93)44-42-60-74-70(100-54-39-35-52(36-40-54)28-22-20-18-16-14-12-10-8-6-4-2)50-66-72-64(43-41-59(76(72)74)73(69)75(60)71)86-90-80-68(92(86)88(66)98)48-46-62-78(80)84(96)58-32-26-24-30-56(58)82(62)94/h23-26,29-50,83,95H,3-22,27-28H2,1-2H3
InChIKeyCAQGUZOBQOHTGM-UHFFFAOYSA-N
XLogP21.15
TPSA158.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.61
LogP ≤ 521.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone?
The IUPAC name of 26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone (CID 154953176) is 26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone.
What is the SMILES notation for 26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone?
The canonical SMILES for 26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone is CCCCCCCCCCCCc1ccc(Oc2cc3c(=O)n4c5ccc6c(c5nc4c4ccc5c7c(Oc8ccc(CCCCCCCCCCCC)cc8)cc8c(=O)n9c%10ccc%11c(c%10nc9c9ccc(c2c5c34)c7c89)C(O)c2ccccc2C%11=O)C(=O)c2ccccc2C6=O)cc1.
What is the InChIKey of 26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone?
The InChIKey is CAQGUZOBQOHTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H78N4O8/c1-3-5-7-9-11-13-15-17-19-21-27-51-33-37-53(38-34-51)99-69-49-65-71-63(85-89-79-67(91(85)87(65)97)47-45-61-77(79)83(95)57-31-25-23-29-55(57)81(61)93)44-42-60-74-70(100-54-39-35-52(36-40-54)28-22-20-18-16-14-12-10-8-6-4-2)50-66-72-64(43-41-59(76(72)74)73(69)75(60)71)86-90-80-68(92(86)88(66)98)48-46-62-78(80)84(96)58-32-26-24-30-56(58)82(62)94/h23-26,29-50,83,95H,3-22,27-28H2,1-2H3.
What are the key properties of 26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone?
26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone has a molecular weight of 1319.61 g/mol, XLogP of 21.15, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 26,52-bis(4-dodecylphenoxy)-36-hydroxy-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.032,48.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2,4,6,8(21),9(18),11,13,15,19,24,26,28(53),29,31(54),32,34(47),35(44),37,39,41,45,50,55-tetracosaene-10,17,23,43,49-pentone is sourced from PubChem (CID 154953176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).