26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione

C124H136N4O6 — CID 118133730

IUPAC26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione
SMILESCCCCCCCCCCCCc1ccc(Oc2cc3c(=O)n4c5ccc6cc7ccccc7cc6c5nc4c4cc(Oc5ccc(CCCCCCCCCCCC)cc5)c5c6c(Oc7ccc(CCCCCCCCCCCC)cc7)cc7c8c(cc(Oc9ccc(CCCCCCCCCCCC)cc9)c(c2c5c34)c68)c(=O)n2c7nc3ccc4cc5ccccc5cc4c32)cc1
InChIInChI=1S/C124H136N4O6/c1-5-9-13-17-21-25-29-33-37-41-49-85-57-67-95(68-58-85)131-107-81-101-111-104(124(130)128-120-100-80-92-56-48-46-54-90(92)78-94(100)65-75-105(120)125-121(101)128)84-110(134-98-73-63-88(64-74-98)52-44-40-36-32-28-24-20-16-12-8-4)116-115-109(133-97-71-61-87(62-72-97)51-43-39-35-31-27-23-19-15-11-7-3)83-103-112-102(122-126-119-99-79-91-55-47-45-53-89(91)77-93(99)66-76-106(119)127(122)123(103)129)82-108(114(118(112)115)113(107)117(111)116)132-96-69-59-86(60-70-96)50-42-38-34-30-26-22-18-14-10-6-2/h45-48,53-84H,5-44,49-52H2,1-4H3
InChIKeyDEJSSGJYNPRBKL-UHFFFAOYSA-N
MW1778.47 g/mol
LogP36.88
Rot. Bonds52

About 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione

26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione (PubChem CID 118133730) has the molecular formula C124H136N4O6 and a molecular weight of 1778.47 g/mol. Its IUPAC name is 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione.

Molecular Properties

Compound Name26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione
PubChem CID118133730
Molecular FormulaC124H136N4O6
Molecular Weight1778.47 g/mol
Exact Mass1777.05
IUPAC Name26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione
SMILESCCCCCCCCCCCCc1ccc(Oc2cc3c(=O)n4c5ccc6cc7ccccc7cc6c5nc4c4cc(Oc5ccc(CCCCCCCCCCCC)cc5)c5c6c(Oc7ccc(CCCCCCCCCCCC)cc7)cc7c8c(cc(Oc9ccc(CCCCCCCCCCCC)cc9)c(c2c5c34)c68)c(=O)n2c7nc3ccc4cc5ccccc5cc4c32)cc1
InChIInChI=1S/C124H136N4O6/c1-5-9-13-17-21-25-29-33-37-41-49-85-57-67-95(68-58-85)131-107-81-101-111-104(124(130)128-120-100-80-92-56-48-46-54-90(92)78-94(100)65-75-105(120)125-121(101)128)84-110(134-98-73-63-88(64-74-98)52-44-40-36-32-28-24-20-16-12-8-4)116-115-109(133-97-71-61-87(62-72-97)51-43-39-35-31-27-23-19-15-11-7-3)83-103-112-102(122-126-119-99-79-91-55-47-45-53-89(91)77-93(99)66-76-106(119)127(122)123(103)129)82-108(114(118(112)115)113(107)117(111)116)132-96-69-59-86(60-70-96)50-42-38-34-30-26-22-18-14-10-6-2/h45-48,53-84H,5-44,49-52H2,1-4H3
InChIKeyDEJSSGJYNPRBKL-UHFFFAOYSA-N
XLogP36.88
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds52
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001778.47
LogP ≤ 536.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione?
The IUPAC name of 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione (CID 118133730) is 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione.
What is the SMILES notation for 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione?
The canonical SMILES for 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione is CCCCCCCCCCCCc1ccc(Oc2cc3c(=O)n4c5ccc6cc7ccccc7cc6c5nc4c4cc(Oc5ccc(CCCCCCCCCCCC)cc5)c5c6c(Oc7ccc(CCCCCCCCCCCC)cc7)cc7c8c(cc(Oc9ccc(CCCCCCCCCCCC)cc9)c(c2c5c34)c68)c(=O)n2c7nc3ccc4cc5ccccc5cc4c32)cc1.
What is the InChIKey of 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione?
The InChIKey is DEJSSGJYNPRBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H136N4O6/c1-5-9-13-17-21-25-29-33-37-41-49-85-57-67-95(68-58-85)131-107-81-101-111-104(124(130)128-120-100-80-92-56-48-46-54-90(92)78-94(100)65-75-105(120)125-121(101)128)84-110(134-98-73-63-88(64-74-98)52-44-40-36-32-28-24-20-16-12-8-4)116-115-109(133-97-71-61-87(62-72-97)51-43-39-35-31-27-23-19-15-11-7-3)83-103-112-102(122-126-119-99-79-91-55-47-45-53-89(91)77-93(99)66-76-106(119)127(122)123(103)129)82-108(114(118(112)115)113(107)117(111)116)132-96-69-59-86(60-70-96)50-42-38-34-30-26-22-18-14-10-6-2/h45-48,53-84H,5-44,49-52H2,1-4H3.
What are the key properties of 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione?
26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione has a molecular weight of 1778.47 g/mol, XLogP of 36.88, 52 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.09,18.011,16.028,53.033,49.034,47.035,44.037,42.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8(21),9,11,13,15,17,19,24,26,28,30,34(47),35,37,39,41,43,45,48,50,53-hexacosaene-23,32-dione is sourced from PubChem (CID 118133730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).