octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate

C136H210N8O16 — CID 177387986

IUPACoctakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate
SMILESCCCCCCC(CCCC)COC(=O)c1cc2c(cc1C(=O)OCC(CCCC)CCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(C(=O)OCC(CCCC)CCCCCC)c(C(=O)OCC(CCCC)CCCCCC)cc41)-c1cc(C(=O)OCC(CCCC)CCCCCC)c(C(=O)OCC(CCCC)CCCCCC)cc1-3)c1cc(C(=O)OCC(CCCC)CCCCCC)c(C(=O)OCC(CCCC)CCCCCC)cc21
InChIInChI=1S/C136H210N8O16/c1-17-33-49-57-73-97(65-41-25-9)89-153-129(145)113-81-105-106(82-114(113)130(146)154-90-98(66-42-26-10)74-58-50-34-18-2)122-137-121(105)141-123-107-83-115(131(147)155-91-99(67-43-27-11)75-59-51-35-19-3)116(132(148)156-92-100(68-44-28-12)76-60-52-36-20-4)84-108(107)125(138-123)143-127-111-87-119(135(151)159-95-103(71-47-31-15)79-63-55-39-23-7)120(136(152)160-96-104(72-48-32-16)80-64-56-40-24-8)88-112(111)128(140-127)144-126-110-86-118(134(150)158-94-102(70-46-30-14)78-62-54-38-22-6)117(85-109(110)124(139-126)142-122)133(149)157-93-101(69-45-29-13)77-61-53-37-21-5/h81-88,97-104H,17-80,89-96H2,1-16H3,(H2,137,138,139,140,141,142,143,144)
InChIKeyOAWMKTPMCKMQIZ-UHFFFAOYSA-N
MW2213.22 g/mol
LogP38.34
Rot. Bonds88

About octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate

octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate (PubChem CID 177387986) has the molecular formula C136H210N8O16 and a molecular weight of 2213.22 g/mol. Its IUPAC name is octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate.

Molecular Properties

Compound Nameoctakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate
PubChem CID177387986
Molecular FormulaC136H210N8O16
Molecular Weight2213.22 g/mol
Exact Mass2211.59
IUPAC Nameoctakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate
SMILESCCCCCCC(CCCC)COC(=O)c1cc2c(cc1C(=O)OCC(CCCC)CCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(C(=O)OCC(CCCC)CCCCCC)c(C(=O)OCC(CCCC)CCCCCC)cc41)-c1cc(C(=O)OCC(CCCC)CCCCCC)c(C(=O)OCC(CCCC)CCCCCC)cc1-3)c1cc(C(=O)OCC(CCCC)CCCCCC)c(C(=O)OCC(CCCC)CCCCCC)cc21
InChIInChI=1S/C136H210N8O16/c1-17-33-49-57-73-97(65-41-25-9)89-153-129(145)113-81-105-106(82-114(113)130(146)154-90-98(66-42-26-10)74-58-50-34-18-2)122-137-121(105)141-123-107-83-115(131(147)155-91-99(67-43-27-11)75-59-51-35-19-3)116(132(148)156-92-100(68-44-28-12)76-60-52-36-20-4)84-108(107)125(138-123)143-127-111-87-119(135(151)159-95-103(71-47-31-15)79-63-55-39-23-7)120(136(152)160-96-104(72-48-32-16)80-64-56-40-24-8)88-112(111)128(140-127)144-126-110-86-118(134(150)158-94-102(70-46-30-14)78-62-54-38-22-6)117(85-109(110)124(139-126)142-122)133(149)157-93-101(69-45-29-13)77-61-53-37-21-5/h81-88,97-104H,17-80,89-96H2,1-16H3,(H2,137,138,139,140,141,142,143,144)
InChIKeyOAWMKTPMCKMQIZ-UHFFFAOYSA-N
XLogP38.34
TPSA319.32 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds88
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002213.22
LogP ≤ 538.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate with MolForge

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Related Compounds

6,7,15,16,24,25,33,34-octakis(2-hexyldecylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 177469480
2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate
CID 67042476
4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 86184000
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2-hexyldecyl 2-ethylbenzoate
CID 139434549
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
2-decyltetradecyl 4-hydroxybenzoate
CID 22356700
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
6,7,15,16,24,25-hexakis(dodecylsulfanyl)-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene
CID 100978391
CID 135081144
CID 135081144
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
15,16,24,25,33,34-hexakis(2-ethylhexoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbaldehyde
CID 135480502

Frequently Asked Questions

What is the IUPAC name of octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate?
The IUPAC name of octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate (CID 177387986) is octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate.
What is the SMILES notation for octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate?
The canonical SMILES for octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate is CCCCCCC(CCCC)COC(=O)c1cc2c(cc1C(=O)OCC(CCCC)CCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(C(=O)OCC(CCCC)CCCCCC)c(C(=O)OCC(CCCC)CCCCCC)cc41)-c1cc(C(=O)OCC(CCCC)CCCCCC)c(C(=O)OCC(CCCC)CCCCCC)cc1-3)c1cc(C(=O)OCC(CCCC)CCCCCC)c(C(=O)OCC(CCCC)CCCCCC)cc21.
What is the InChIKey of octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate?
The InChIKey is OAWMKTPMCKMQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H210N8O16/c1-17-33-49-57-73-97(65-41-25-9)89-153-129(145)113-81-105-106(82-114(113)130(146)154-90-98(66-42-26-10)74-58-50-34-18-2)122-137-121(105)141-123-107-83-115(131(147)155-91-99(67-43-27-11)75-59-51-35-19-3)116(132(148)156-92-100(68-44-28-12)76-60-52-36-20-4)84-108(107)125(138-123)143-127-111-87-119(135(151)159-95-103(71-47-31-15)79-63-55-39-23-7)120(136(152)160-96-104(72-48-32-16)80-64-56-40-24-8)88-112(111)128(140-127)144-126-110-86-118(134(150)158-94-102(70-46-30-14)78-62-54-38-22-6)117(85-109(110)124(139-126)142-122)133(149)157-93-101(69-45-29-13)77-61-53-37-21-5/h81-88,97-104H,17-80,89-96H2,1-16H3,(H2,137,138,139,140,141,142,143,144).
What are the key properties of octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate?
octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate has a molecular weight of 2213.22 g/mol, XLogP of 38.34, 88 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(2-butyloctyl) 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octacarboxylate is sourced from PubChem (CID 177387986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).