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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-carbaldehyde

C81H114N8O7 — CID 135490597

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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-carbaldehyde
SMILESCCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(C=O)c41)-c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc1-3)c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc21
InChIInChI=1S/C81H114N8O7/c1-13-25-32-53(19-7)47-91-67-40-61-62(41-68(67)92-48-54(20-8)33-26-14-2)76-83-75(61)82-74-60-39-31-38-59(46-90)73(60)81(88-74)89-80-66-45-72(96-52-58(24-12)37-30-18-6)71(95-51-57(23-11)36-29-17-5)44-65(66)79(87-80)86-78-64-43-70(94-50-56(22-10)35-28-16-4)69(42-63(64)77(84-76)85-78)93-49-55(21-9)34-27-15-3/h31,38-46,53-58H,13-30,32-37,47-52H2,1-12H3,(H2,82,83,84,85,86,87,88,89)
InChIKeyYPMWILUTTUCLLC-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-carbaldehyde (PubChem CID 135490597) 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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-carbaldehyde
PubChem CID135490597
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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-carbaldehyde
SMILESCCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(C=O)c41)-c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc1-3)c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc21
InChIInChI=1S/C81H114N8O7/c1-13-25-32-53(19-7)47-91-67-40-61-62(41-68(67)92-48-54(20-8)33-26-14-2)76-83-75(61)82-74-60-39-31-38-59(46-90)73(60)81(88-74)89-80-66-45-72(96-52-58(24-12)37-30-18-6)71(95-51-57(23-11)36-29-17-5)44-65(66)79(87-80)86-78-64-43-70(94-50-56(22-10)35-28-16-4)69(42-63(64)77(84-76)85-78)93-49-55(21-9)34-27-15-3/h31,38-46,53-58H,13-30,32-37,47-52H2,1-12H3,(H2,82,83,84,85,86,87,88,89)
InChIKeyYPMWILUTTUCLLC-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-carbaldehyde with MolForge

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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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-carbaldehyde (CID 135490597) 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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-carbaldehyde is CCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(C=O)c41)-c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc1-3)c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc21.
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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-carbaldehyde?
The InChIKey is YPMWILUTTUCLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H114N8O7/c1-13-25-32-53(19-7)47-91-67-40-61-62(41-68(67)92-48-54(20-8)33-26-14-2)76-83-75(61)82-74-60-39-31-38-59(46-90)73(60)81(88-74)89-80-66-45-72(96-52-58(24-12)37-30-18-6)71(95-51-57(23-11)36-29-17-5)44-65(66)79(87-80)86-78-64-43-70(94-50-56(22-10)35-28-16-4)69(42-63(64)77(84-76)85-78)93-49-55(21-9)34-27-15-3/h31,38-46,53-58H,13-30,32-37,47-52H2,1-12H3,(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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5-carbaldehyde is sourced from PubChem (CID 135490597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).