3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione

C140H156N4O14 — CID 118633111

IUPAC3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione
SMILESCCCCCCCCCCCCc1ccc(Oc2cc3c(=O)n4c5cc6c7cc(OC)c(OC)cc7c7cc(OC)c(OC)cc7c6cc5nc4c4cc(Oc5ccc(CCCCCCCCCCCC)cc5)c5c6c(Oc7ccc(CCCCCCCCCCCC)cc7)cc7c(=O)n8c9cc%10c%11cc(OC)c(OC)cc%11c%11cc(OC)c(OC)cc%11c%10cc9nc8c8cc(Oc9ccc(CCCCCCCCCCCC)cc9)c(c2c5c34)c6c78)cc1
InChIInChI=1S/C140H156N4O14/c1-13-17-21-25-29-33-37-41-45-49-53-89-57-65-93(66-58-89)155-125-85-109-129-111(139(145)143-115-75-99-97(73-113(115)141-137(109)143)101-77-117(147-5)121(151-9)81-105(101)107-83-123(153-11)119(149-7)79-103(99)107)88-128(158-96-71-63-92(64-72-96)56-52-48-44-40-36-32-28-24-20-16-4)134-132-126(156-94-67-59-90(60-68-94)54-50-46-42-38-34-30-26-22-18-14-2)86-110-130-112(87-127(133(136(130)132)131(125)135(129)134)157-95-69-61-91(62-70-95)55-51-47-43-39-35-31-27-23-19-15-3)140(146)144-116-76-100-98(74-114(116)142-138(110)144)102-78-118(148-6)122(152-10)82-106(102)108-84-124(154-12)120(150-8)80-104(100)108/h57-88H,13-56H2,1-12H3
InChIKeyUXXSMDVKIPZIHU-UHFFFAOYSA-N
MW2118.80 g/mol
LogP39.25
Rot. Bonds60

About 3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione

3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione (PubChem CID 118633111) has the molecular formula C140H156N4O14 and a molecular weight of 2118.80 g/mol. Its IUPAC name is 3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione.

Molecular Properties

Compound Name3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione
PubChem CID118633111
Molecular FormulaC140H156N4O14
Molecular Weight2118.80 g/mol
Exact Mass2117.16
IUPAC Name3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione
SMILESCCCCCCCCCCCCc1ccc(Oc2cc3c(=O)n4c5cc6c7cc(OC)c(OC)cc7c7cc(OC)c(OC)cc7c6cc5nc4c4cc(Oc5ccc(CCCCCCCCCCCC)cc5)c5c6c(Oc7ccc(CCCCCCCCCCCC)cc7)cc7c(=O)n8c9cc%10c%11cc(OC)c(OC)cc%11c%11cc(OC)c(OC)cc%11c%10cc9nc8c8cc(Oc9ccc(CCCCCCCCCCCC)cc9)c(c2c5c34)c6c78)cc1
InChIInChI=1S/C140H156N4O14/c1-13-17-21-25-29-33-37-41-45-49-53-89-57-65-93(66-58-89)155-125-85-109-129-111(139(145)143-115-75-99-97(73-113(115)141-137(109)143)101-77-117(147-5)121(151-9)81-105(101)107-83-123(153-11)119(149-7)79-103(99)107)88-128(158-96-71-63-92(64-72-96)56-52-48-44-40-36-32-28-24-20-16-4)134-132-126(156-94-67-59-90(60-68-94)54-50-46-42-38-34-30-26-22-18-14-2)86-110-130-112(87-127(133(136(130)132)131(125)135(129)134)157-95-69-61-91(62-70-95)55-51-47-43-39-35-31-27-23-19-15-3)140(146)144-116-76-100-98(74-114(116)142-138(110)144)102-78-118(148-6)122(152-10)82-106(102)108-84-124(154-12)120(150-8)80-104(100)108/h57-88H,13-56H2,1-12H3
InChIKeyUXXSMDVKIPZIHU-UHFFFAOYSA-N
XLogP39.25
TPSA179.50 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds60
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002118.80
LogP ≤ 539.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione with MolForge

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Related Compounds

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
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
10-amino-11,29-didodecyl-28-nitro-18,36-diphenoxy-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 131972743
11,14,22,26-tetrakis(4-butylphenoxy)-18-octyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 102251291
6,7-dimethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 130292846
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
7,18-bis(2-ethylhexyl)-11-(4-methylphenoxy)-14,22,26-tris(4-nonylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 59194236
13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione
CID 102494132
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
3,9-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione
CID 177412804

Frequently Asked Questions

What is the IUPAC name of 3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione?
The IUPAC name of 3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione (CID 118633111) is 3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione.
What is the SMILES notation for 3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione?
The canonical SMILES for 3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione is CCCCCCCCCCCCc1ccc(Oc2cc3c(=O)n4c5cc6c7cc(OC)c(OC)cc7c7cc(OC)c(OC)cc7c6cc5nc4c4cc(Oc5ccc(CCCCCCCCCCCC)cc5)c5c6c(Oc7ccc(CCCCCCCCCCCC)cc7)cc7c(=O)n8c9cc%10c%11cc(OC)c(OC)cc%11c%11cc(OC)c(OC)cc%11c%10cc9nc8c8cc(Oc9ccc(CCCCCCCCCCCC)cc9)c(c2c5c34)c6c78)cc1.
What is the InChIKey of 3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione?
The InChIKey is UXXSMDVKIPZIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C140H156N4O14/c1-13-17-21-25-29-33-37-41-45-49-53-89-57-65-93(66-58-89)155-125-85-109-129-111(139(145)143-115-75-99-97(73-113(115)141-137(109)143)101-77-117(147-5)121(151-9)81-105(101)107-83-123(153-11)119(149-7)79-103(99)107)88-128(158-96-71-63-92(64-72-96)56-52-48-44-40-36-32-28-24-20-16-4)134-132-126(156-94-67-59-90(60-68-94)54-50-46-42-38-34-30-26-22-18-14-2)86-110-130-112(87-127(133(136(130)132)131(125)135(129)134)157-95-69-61-91(62-70-95)55-51-47-43-39-35-31-27-23-19-15-3)140(146)144-116-76-100-98(74-114(116)142-138(110)144)102-78-118(148-6)122(152-10)82-106(102)108-84-124(154-12)120(150-8)80-104(100)108/h57-88H,13-56H2,1-12H3.
What are the key properties of 3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione?
3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione has a molecular weight of 2118.80 g/mol, XLogP of 39.25, 60 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,33,36,64-tetrakis(4-dodecylphenoxy)-16,17,22,23,46,47,52,53-octamethoxy-10,29,40,59-tetrazaheptadecacyclo[33.25.2.25,8.04,62.06,34.07,31.09,29.011,28.013,26.014,19.020,25.038,61.039,59.041,58.043,56.044,49.050,55]tetrahexaconta-1,3,5(64),6,8(63),9,11(28),12,14,16,18,20,22,24,26,31,33,35,37,39,41(58),42,44,46,48,50,52,54,56,61-triacontaene-30,60-dione is sourced from PubChem (CID 118633111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).