1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane

C81H93N3O18 — CID 100958899

IUPAC1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane
SMILESCOc1cc(COc2cc(CN3CCN(Cc4cc(OCc5cc(OC)cc(OC)c5)cc(OCc5cc(OC)cc(OC)c5)c4)CCN(Cc4cc(OCc5cc(OC)cc(OC)c5)cc(OCc5cc(OC)cc(OC)c5)c4)CC3)cc(OCc3cc(OC)cc(OC)c3)c2)cc(OC)c1
InChIInChI=1S/C81H93N3O18/c1-85-64-25-58(26-65(37-64)86-2)49-97-76-19-55(20-77(43-76)98-50-59-27-66(87-3)38-67(28-59)88-4)46-82-13-15-83(47-56-21-78(99-51-60-29-68(89-5)39-69(30-60)90-6)44-79(22-56)100-52-61-31-70(91-7)40-71(32-61)92-8)17-18-84(16-14-82)48-57-23-80(101-53-62-33-72(93-9)41-73(34-62)94-10)45-81(24-57)102-54-63-35-74(95-11)42-75(36-63)96-12/h19-45H,13-18,46-54H2,1-12H3
InChIKeyNKJMQLGWMGSCDS-UHFFFAOYSA-N
MW1396.64 g/mol
LogP14.08
Rot. Bonds36

About 1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane

1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane (PubChem CID 100958899) has the molecular formula C81H93N3O18 and a molecular weight of 1396.64 g/mol. Its IUPAC name is 1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane.

Molecular Properties

Compound Name1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane
PubChem CID100958899
Molecular FormulaC81H93N3O18
Molecular Weight1396.64 g/mol
Exact Mass1395.65
IUPAC Name1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane
SMILESCOc1cc(COc2cc(CN3CCN(Cc4cc(OCc5cc(OC)cc(OC)c5)cc(OCc5cc(OC)cc(OC)c5)c4)CCN(Cc4cc(OCc5cc(OC)cc(OC)c5)cc(OCc5cc(OC)cc(OC)c5)c4)CC3)cc(OCc3cc(OC)cc(OC)c3)c2)cc(OC)c1
InChIInChI=1S/C81H93N3O18/c1-85-64-25-58(26-65(37-64)86-2)49-97-76-19-55(20-77(43-76)98-50-59-27-66(87-3)38-67(28-59)88-4)46-82-13-15-83(47-56-21-78(99-51-60-29-68(89-5)39-69(30-60)90-6)44-79(22-56)100-52-61-31-70(91-7)40-71(32-61)92-8)17-18-84(16-14-82)48-57-23-80(101-53-62-33-72(93-9)41-73(34-62)94-10)45-81(24-57)102-54-63-35-74(95-11)42-75(36-63)96-12/h19-45H,13-18,46-54H2,1-12H3
InChIKeyNKJMQLGWMGSCDS-UHFFFAOYSA-N
XLogP14.08
TPSA175.86 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds36
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001396.64
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane?
The IUPAC name of 1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane (CID 100958899) is 1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane.
What is the SMILES notation for 1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane?
The canonical SMILES for 1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane is COc1cc(COc2cc(CN3CCN(Cc4cc(OCc5cc(OC)cc(OC)c5)cc(OCc5cc(OC)cc(OC)c5)c4)CCN(Cc4cc(OCc5cc(OC)cc(OC)c5)cc(OCc5cc(OC)cc(OC)c5)c4)CC3)cc(OCc3cc(OC)cc(OC)c3)c2)cc(OC)c1.
What is the InChIKey of 1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane?
The InChIKey is NKJMQLGWMGSCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H93N3O18/c1-85-64-25-58(26-65(37-64)86-2)49-97-76-19-55(20-77(43-76)98-50-59-27-66(87-3)38-67(28-59)88-4)46-82-13-15-83(47-56-21-78(99-51-60-29-68(89-5)39-69(30-60)90-6)44-79(22-56)100-52-61-31-70(91-7)40-71(32-61)92-8)17-18-84(16-14-82)48-57-23-80(101-53-62-33-72(93-9)41-73(34-62)94-10)45-81(24-57)102-54-63-35-74(95-11)42-75(36-63)96-12/h19-45H,13-18,46-54H2,1-12H3.
What are the key properties of 1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane?
1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane has a molecular weight of 1396.64 g/mol, XLogP of 14.08, 36 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane is sourced from PubChem (CID 100958899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).