5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene

C120H162N8O8 — CID 177472285

IUPAC5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene
SMILESCCCCC(CC)COc1cccc(OCC(CC)CCCC)c1-c1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(-c5c(OCC(CC)CCCC)cccc5OCC(CC)CCCC)c41)-c1cccc(-c4c(OCC(CC)CCCC)cccc4OCC(CC)CCCC)c1-3)c1cccc(-c3c(OCC(CC)CCCC)cccc3OCC(CC)CCCC)c21
InChIInChI=1S/C120H162N8O8/c1-17-33-49-81(25-9)73-129-97-65-45-66-98(130-74-82(26-10)50-34-18-2)109(97)89-57-41-61-93-105(89)117-121-113(93)126-118-107-91(111-101(133-77-85(29-13)53-37-21-5)69-47-70-102(111)134-78-86(30-14)54-38-22-6)59-43-63-95(107)115(123-118)128-120-108-92(112-103(135-79-87(31-15)55-39-23-7)71-48-72-104(112)136-80-88(32-16)56-40-24-8)60-44-64-96(108)116(124-120)127-119-106-90(58-42-62-94(106)114(122-119)125-117)110-99(131-75-83(27-11)51-35-19-3)67-46-68-100(110)132-76-84(28-12)52-36-20-4/h41-48,57-72,81-88H,17-40,49-56,73-80H2,1-16H3,(H2,121,122,123,124,125,126,127,128)
InChIKeyXIWRPUKZSNOIIP-UHFFFAOYSA-N
MW1844.66 g/mol
LogP34.30
Rot. Bonds60

About 5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene

5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene (PubChem CID 177472285) has the molecular formula C120H162N8O8 and a molecular weight of 1844.66 g/mol. Its IUPAC name is 5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene
PubChem CID177472285
Molecular FormulaC120H162N8O8
Molecular Weight1844.66 g/mol
Exact Mass1843.25
IUPAC Name5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene
SMILESCCCCC(CC)COc1cccc(OCC(CC)CCCC)c1-c1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(-c5c(OCC(CC)CCCC)cccc5OCC(CC)CCCC)c41)-c1cccc(-c4c(OCC(CC)CCCC)cccc4OCC(CC)CCCC)c1-3)c1cccc(-c3c(OCC(CC)CCCC)cccc3OCC(CC)CCCC)c21
InChIInChI=1S/C120H162N8O8/c1-17-33-49-81(25-9)73-129-97-65-45-66-98(130-74-82(26-10)50-34-18-2)109(97)89-57-41-61-93-105(89)117-121-113(93)126-118-107-91(111-101(133-77-85(29-13)53-37-21-5)69-47-70-102(111)134-78-86(30-14)54-38-22-6)59-43-63-95(107)115(123-118)128-120-108-92(112-103(135-79-87(31-15)55-39-23-7)71-48-72-104(112)136-80-88(32-16)56-40-24-8)60-44-64-96(108)116(124-120)127-119-106-90(58-42-62-94(106)114(122-119)125-117)110-99(131-75-83(27-11)51-35-19-3)67-46-68-100(110)132-76-84(28-12)52-36-20-4/h41-48,57-72,81-88H,17-40,49-56,73-80H2,1-16H3,(H2,121,122,123,124,125,126,127,128)
InChIKeyXIWRPUKZSNOIIP-UHFFFAOYSA-N
XLogP34.30
TPSA182.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds60
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001844.66
LogP ≤ 534.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene with MolForge

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Related Compounds

bis(cobalt(2+));5,14,26,32-tetrakis(2-ethylhexoxy)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene;5,17,23,35-tetrakis(2-ethylhexoxy)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 161135651
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
5,14,23,32-tetrakis(2-methoxyethoxy)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 140753154
1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene
CID 21028375
5,14,23,32-tetrakis(octylsulfanyl)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 177447085
5,14,23,32-tetrakis(2,4-dimethylpentan-3-yloxy)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 135456232
5,14,23,32-tetrakis(4-methylpentan-2-yloxy)-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 135446169
5,14,26,32-tetraethyl-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 167226670
5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene
CID 137303811
3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 175688777
4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 164768801
1-bromo-3-(2-ethylhexoxy)-2-phenylbenzene
CID 172726737

Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene (CID 177472285) is 5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene is CCCCC(CC)COc1cccc(OCC(CC)CCCC)c1-c1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(-c5c(OCC(CC)CCCC)cccc5OCC(CC)CCCC)c41)-c1cccc(-c4c(OCC(CC)CCCC)cccc4OCC(CC)CCCC)c1-3)c1cccc(-c3c(OCC(CC)CCCC)cccc3OCC(CC)CCCC)c21.
What is the InChIKey of 5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene?
The InChIKey is XIWRPUKZSNOIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H162N8O8/c1-17-33-49-81(25-9)73-129-97-65-45-66-98(130-74-82(26-10)50-34-18-2)109(97)89-57-41-61-93-105(89)117-121-113(93)126-118-107-91(111-101(133-77-85(29-13)53-37-21-5)69-47-70-102(111)134-78-86(30-14)54-38-22-6)59-43-63-95(107)115(123-118)128-120-108-92(112-103(135-79-87(31-15)55-39-23-7)71-48-72-104(112)136-80-88(32-16)56-40-24-8)60-44-64-96(108)116(124-120)127-119-106-90(58-42-62-94(106)114(122-119)125-117)110-99(131-75-83(27-11)51-35-19-3)67-46-68-100(110)132-76-84(28-12)52-36-20-4/h41-48,57-72,81-88H,17-40,49-56,73-80H2,1-16H3,(H2,121,122,123,124,125,126,127,128).
What are the key properties of 5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene?
5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene has a molecular weight of 1844.66 g/mol, XLogP of 34.30, 60 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23,32-tetrakis[2,6-bis(2-ethylhexoxy)phenyl]-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(27),23,25,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 177472285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).