26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione

C124H136N4O6 — CID 118133723

IUPAC26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione
SMILESCCCCCCCCCCCCc1ccc(Oc2cc3c(=O)n4c5cc6cc7ccccc7cc6cc5nc4c4cc(Oc5ccc(CCCCCCCCCCCC)cc5)c5c6c(Oc7ccc(CCCCCCCCCCCC)cc7)cc7c8c(cc(Oc9ccc(CCCCCCCCCCCC)cc9)c(c2c5c34)c68)c(=O)n2c3cc4cc5ccccc5cc4cc3nc72)cc1
InChIInChI=1S/C124H136N4O6/c1-5-9-13-17-21-25-29-33-37-41-49-85-57-65-97(66-58-85)131-109-81-101-113-103(123(129)127-107-79-95-75-91-55-47-45-53-89(91)73-93(95)77-105(107)125-121(101)127)83-111(133-99-69-61-87(62-70-99)51-43-39-35-31-27-23-19-15-11-7-3)117-118-112(134-100-71-63-88(64-72-100)52-44-40-36-32-28-24-20-16-12-8-4)84-104-114-102(122-126-106-78-94-74-90-54-46-48-56-92(90)76-96(94)80-108(106)128(122)124(104)130)82-110(116(120(114)118)115(109)119(113)117)132-98-67-59-86(60-68-98)50-42-38-34-30-26-22-18-14-10-6-2/h45-48,53-84H,5-44,49-52H2,1-4H3
InChIKeyDWYQCANHTIAEAJ-UHFFFAOYSA-N
MW1778.47 g/mol
LogP36.88
Rot. Bonds52

About 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione

26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione (PubChem CID 118133723) 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[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione.

Molecular Properties

Compound Name26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione
PubChem CID118133723
Molecular FormulaC124H136N4O6
Molecular Weight1778.47 g/mol
Exact Mass1777.05
IUPAC Name26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione
SMILESCCCCCCCCCCCCc1ccc(Oc2cc3c(=O)n4c5cc6cc7ccccc7cc6cc5nc4c4cc(Oc5ccc(CCCCCCCCCCCC)cc5)c5c6c(Oc7ccc(CCCCCCCCCCCC)cc7)cc7c8c(cc(Oc9ccc(CCCCCCCCCCCC)cc9)c(c2c5c34)c68)c(=O)n2c3cc4cc5ccccc5cc4cc3nc72)cc1
InChIInChI=1S/C124H136N4O6/c1-5-9-13-17-21-25-29-33-37-41-49-85-57-65-97(66-58-85)131-109-81-101-113-103(123(129)127-107-79-95-75-91-55-47-45-53-89(91)73-93(95)77-105(107)125-121(101)127)83-111(133-99-69-61-87(62-70-99)51-43-39-35-31-27-23-19-15-11-7-3)117-118-112(134-100-71-63-88(64-72-100)52-44-40-36-32-28-24-20-16-12-8-4)84-104-114-102(122-126-106-78-94-74-90-54-46-48-56-92(90)76-96(94)80-108(106)128(122)124(104)130)82-110(116(120(114)118)115(109)119(113)117)132-98-67-59-86(60-68-98)50-42-38-34-30-26-22-18-14-10-6-2/h45-48,53-84H,5-44,49-52H2,1-4H3
InChIKeyDWYQCANHTIAEAJ-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[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-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[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione?
The IUPAC name of 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione (CID 118133723) is 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione.
What is the SMILES notation for 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione?
The canonical SMILES for 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione is CCCCCCCCCCCCc1ccc(Oc2cc3c(=O)n4c5cc6cc7ccccc7cc6cc5nc4c4cc(Oc5ccc(CCCCCCCCCCCC)cc5)c5c6c(Oc7ccc(CCCCCCCCCCCC)cc7)cc7c8c(cc(Oc9ccc(CCCCCCCCCCCC)cc9)c(c2c5c34)c68)c(=O)n2c3cc4cc5ccccc5cc4cc3nc72)cc1.
What is the InChIKey of 26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione?
The InChIKey is DWYQCANHTIAEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H136N4O6/c1-5-9-13-17-21-25-29-33-37-41-49-85-57-65-97(66-58-85)131-109-81-101-113-103(123(129)127-107-79-95-75-91-55-47-45-53-89(91)73-93(95)77-105(107)125-121(101)127)83-111(133-99-69-61-87(62-70-99)51-43-39-35-31-27-23-19-15-11-7-3)117-118-112(134-100-71-63-88(64-72-100)52-44-40-36-32-28-24-20-16-12-8-4)84-104-114-102(122-126-106-78-94-74-90-54-46-48-56-92(90)76-96(94)80-108(106)128(122)124(104)130)82-110(116(120(114)118)115(109)119(113)117)132-98-67-59-86(60-68-98)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[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione?
26,29,52,56-tetrakis(4-dodecylphenoxy)-7,22,33,48-tetrazapentadecacyclo[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-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[29.21.2.22,5.03,27.04,24.06,22.08,21.010,19.012,17.028,53.033,49.034,47.036,45.038,43.050,54]hexapentaconta-1(52),2(56),3,5(55),6,8,10,12,14,16,18,20,24,26,28,30,34,36,38,40,42,44,46,48,50,53-hexacosaene-23,32-dione is sourced from PubChem (CID 118133723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).