6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde

C85H116N8O7 — CID 10630334

IUPAC6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde
SMILESCCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc41)c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc31)-c1cc3ccc(C=O)cc3cc1-2
InChIInChI=1S/C85H116N8O7/c1-13-25-31-55(19-7)49-95-72-42-66-68(44-74(72)97-51-57(21-9)33-27-15-3)82-89-80(66)87-78-64-40-62-38-37-61(48-94)39-63(62)41-65(64)79(86-78)88-81-67-43-73(96-50-56(20-8)32-26-14-2)75(98-52-58(22-10)34-28-16-4)45-69(67)83(90-81)92-85-71-47-77(100-54-60(24-12)36-30-18-6)76(46-70(71)84(91-82)93-85)99-53-59(23-11)35-29-17-5/h37-48,55-60H,13-36,49-54H2,1-12H3,(H2,86,87,88,89,90,91,92,93)
InChIKeyFVDDHTIJCNTMNA-UHFFFAOYSA-N
MW1361.91 g/mol
LogP23.41
Rot. Bonds43

About 6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde

6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde (PubChem CID 10630334) has the molecular formula C85H116N8O7 and a molecular weight of 1361.91 g/mol. Its IUPAC name is 6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde.

Molecular Properties

Compound Name6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde
PubChem CID10630334
Molecular FormulaC85H116N8O7
Molecular Weight1361.91 g/mol
Exact Mass1360.90
IUPAC Name6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde
SMILESCCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc41)c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc31)-c1cc3ccc(C=O)cc3cc1-2
InChIInChI=1S/C85H116N8O7/c1-13-25-31-55(19-7)49-95-72-42-66-68(44-74(72)97-51-57(21-9)33-27-15-3)82-89-80(66)87-78-64-40-62-38-37-61(48-94)39-63(62)41-65(64)79(86-78)88-81-67-43-73(96-50-56(20-8)32-26-14-2)75(98-52-58(22-10)34-28-16-4)45-69(67)83(90-81)92-85-71-47-77(100-54-60(24-12)36-30-18-6)76(46-70(71)84(91-82)93-85)99-53-59(23-11)35-29-17-5/h37-48,55-60H,13-36,49-54H2,1-12H3,(H2,86,87,88,89,90,91,92,93)
InChIKeyFVDDHTIJCNTMNA-UHFFFAOYSA-N
XLogP23.41
TPSA181.37 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds43
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.91
LogP ≤ 523.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde?
The IUPAC name of 6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde (CID 10630334) is 6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde.
What is the SMILES notation for 6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde?
The canonical SMILES for 6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde is CCCCC(CC)COc1cc2c(cc1OCC(CC)CCCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc41)c1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)cc31)-c1cc3ccc(C=O)cc3cc1-2.
What is the InChIKey of 6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde?
The InChIKey is FVDDHTIJCNTMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H116N8O7/c1-13-25-31-55(19-7)49-95-72-42-66-68(44-74(72)97-51-57(21-9)33-27-15-3)82-89-80(66)87-78-64-40-62-38-37-61(48-94)39-63(62)41-65(64)79(86-78)88-81-67-43-73(96-50-56(20-8)32-26-14-2)75(98-52-58(22-10)34-28-16-4)45-69(67)83(90-81)92-85-71-47-77(100-54-60(24-12)36-30-18-6)76(46-70(71)84(91-82)93-85)99-53-59(23-11)35-29-17-5/h37-48,55-60H,13-36,49-54H2,1-12H3,(H2,86,87,88,89,90,91,92,93).
What are the key properties of 6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde?
6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde has a molecular weight of 1361.91 g/mol, XLogP of 23.41, 43 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25-hexakis(2-ethylhexoxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(42),29,31(40),32,34,36,38-henicosaene-35-carbaldehyde is sourced from PubChem (CID 10630334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).