13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

C57H78N6O12 — CID 132506106

IUPAC13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESC(=C/c1nc(/C=C/c2ccc(N3CCOCCOCCOCCOCC3)cc2)nc(/C=C/c2ccc(N3CCOCCOCCOCCOCC3)cc2)n1)\c1ccc(N2CCOCCOCCOCCOCC2)cc1
InChIInChI=1S/C57H78N6O12/c1-10-52(61-19-25-64-31-37-70-43-44-71-38-32-65-26-20-61)11-2-49(1)7-16-55-58-56(17-8-50-3-12-53(13-4-50)62-21-27-66-33-39-72-45-46-73-40-34-67-28-22-62)60-57(59-55)18-9-51-5-14-54(15-6-51)63-23-29-68-35-41-74-47-48-75-42-36-69-30-24-63/h1-18H,19-48H2/b16-7+,17-8+,18-9+
InChIKeyRZWDVFIBWYZZHN-HNBPBLOQSA-N
MW1039.28 g/mol
LogP6.04
Rot. Bonds9

About 13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane (PubChem CID 132506106) has the molecular formula C57H78N6O12 and a molecular weight of 1039.28 g/mol. Its IUPAC name is 13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane.

Molecular Properties

Compound Name13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
PubChem CID132506106
Molecular FormulaC57H78N6O12
Molecular Weight1039.28 g/mol
Exact Mass1038.57
IUPAC Name13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESC(=C/c1nc(/C=C/c2ccc(N3CCOCCOCCOCCOCC3)cc2)nc(/C=C/c2ccc(N3CCOCCOCCOCCOCC3)cc2)n1)\c1ccc(N2CCOCCOCCOCCOCC2)cc1
InChIInChI=1S/C57H78N6O12/c1-10-52(61-19-25-64-31-37-70-43-44-71-38-32-65-26-20-61)11-2-49(1)7-16-55-58-56(17-8-50-3-12-53(13-4-50)62-21-27-66-33-39-72-45-46-73-40-34-67-28-22-62)60-57(59-55)18-9-51-5-14-54(15-6-51)63-23-29-68-35-41-74-47-48-75-42-36-69-30-24-63/h1-18H,19-48H2/b16-7+,17-8+,18-9+
InChIKeyRZWDVFIBWYZZHN-HNBPBLOQSA-N
XLogP6.04
TPSA159.15 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.28
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The IUPAC name of 13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane (CID 132506106) is 13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane.
What is the SMILES notation for 13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The canonical SMILES for 13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane is C(=C/c1nc(/C=C/c2ccc(N3CCOCCOCCOCCOCC3)cc2)nc(/C=C/c2ccc(N3CCOCCOCCOCCOCC3)cc2)n1)\c1ccc(N2CCOCCOCCOCCOCC2)cc1.
What is the InChIKey of 13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The InChIKey is RZWDVFIBWYZZHN-HNBPBLOQSA-N. The full InChI is InChI=1S/C57H78N6O12/c1-10-52(61-19-25-64-31-37-70-43-44-71-38-32-65-26-20-61)11-2-49(1)7-16-55-58-56(17-8-50-3-12-53(13-4-50)62-21-27-66-33-39-72-45-46-73-40-34-67-28-22-62)60-57(59-55)18-9-51-5-14-54(15-6-51)63-23-29-68-35-41-74-47-48-75-42-36-69-30-24-63/h1-18H,19-48H2/b16-7+,17-8+,18-9+.
What are the key properties of 13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane has a molecular weight of 1039.28 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane is sourced from PubChem (CID 132506106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).