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

C81H114N8O7 — CID 135480502

IUPAC15,16,24,25,33,34-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
SMILESCCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc41)-c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc1-3)c1cc(C=O)ccc21
InChIInChI=1S/C81H114N8O7/c1-13-25-31-53(19-7)47-91-68-40-62-63(41-69(68)92-48-54(20-8)32-26-14-2)78-85-76(62)83-74-60-38-37-59(46-90)39-61(60)75(82-74)84-77-64-42-70(93-49-55(21-9)33-27-15-3)71(94-50-56(22-10)34-28-16-4)43-65(64)79(86-77)88-81-67-45-73(96-52-58(24-12)36-30-18-6)72(44-66(67)80(87-78)89-81)95-51-57(23-11)35-29-17-5/h37-46,53-58H,13-36,47-52H2,1-12H3,(H2,82,83,84,85,86,87,88,89)
InChIKeyUHKBFUSZLVJCKU-UHFFFAOYSA-N
MW1311.85 g/mol
LogP22.25
Rot. Bonds43

About 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

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 (PubChem CID 135480502) has the molecular formula C81H114N8O7 and a molecular weight of 1311.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15,16,24,25,33,34-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
PubChem CID135480502
Molecular FormulaC81H114N8O7
Molecular Weight1311.85 g/mol
Exact Mass1310.88
IUPAC Name15,16,24,25,33,34-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
SMILESCCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc41)-c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc1-3)c1cc(C=O)ccc21
InChIInChI=1S/C81H114N8O7/c1-13-25-31-53(19-7)47-91-68-40-62-63(41-69(68)92-48-54(20-8)32-26-14-2)78-85-76(62)83-74-60-38-37-59(46-90)39-61(60)75(82-74)84-77-64-42-70(93-49-55(21-9)33-27-15-3)71(94-50-56(22-10)34-28-16-4)43-65(64)79(86-77)88-81-67-45-73(96-52-58(24-12)36-30-18-6)72(44-66(67)80(87-78)89-81)95-51-57(23-11)35-29-17-5/h37-46,53-58H,13-36,47-52H2,1-12H3,(H2,82,83,84,85,86,87,88,89)
InChIKeyUHKBFUSZLVJCKU-UHFFFAOYSA-N
XLogP22.25
TPSA181.37 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds43
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.85
LogP ≤ 522.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

6,7,15,16,24,25,33,34-octapentoxy-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 135414339
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
6,7,15,16,24,25,33,34-octapentoxy-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
CID 11672595
N-(15,16,24,25,33,34-hexabutoxy-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-nonadecaen-6-yl)pentanamide
CID 177410984
15,24,33-triiodo-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carbaldehyde
CID 136863718
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
3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
CID 87321232
6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene
CID 177409017
6,15,24,33-tetrahexoxy-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 177469688
6,15,24,33-tetraoctoxy-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 135476656
6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione
CID 11627372
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc41)-c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc1-3)c1cc(C=O)ccc21.
What is the InChIKey of 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?
The InChIKey is UHKBFUSZLVJCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H114N8O7/c1-13-25-31-53(19-7)47-91-68-40-62-63(41-69(68)92-48-54(20-8)32-26-14-2)78-85-76(62)83-74-60-38-37-59(46-90)39-61(60)75(82-74)84-77-64-42-70(93-49-55(21-9)33-27-15-3)71(94-50-56(22-10)34-28-16-4)43-65(64)79(86-77)88-81-67-45-73(96-52-58(24-12)36-30-18-6)72(44-66(67)80(87-78)89-81)95-51-57(23-11)35-29-17-5/h37-46,53-58H,13-36,47-52H2,1-12H3,(H2,82,83,84,85,86,87,88,89).
What are the key properties of 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?
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 has a molecular weight of 1311.85 g/mol, XLogP of 22.25, 43 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135480502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).