2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine

C86H78N4O8 — CID 158467010

IUPAC2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine
SMILESC=C/C(=C\C)N=C=C(c1ccccc1)c1ccc(OCC(COc2ccc(C(=C=N/C(C=C)=C/C)c3ccccc3)c(OC)c2)(COc2ccc(C(=C=N/C(C=C)=C/C)c3ccccc3)c(OC)c2)COc2ccc(C(=C=Nc3ccccc3)c3ccccc3)c(OC)c2)cc1OC
InChIInChI=1S/C86H78N4O8/c1-11-66(12-2)87-54-78(62-32-22-17-23-33-62)74-46-42-70(50-82(74)91-7)95-58-86(59-96-71-43-47-75(83(51-71)92-8)79(55-88-67(13-3)14-4)63-34-24-18-25-35-63,60-97-72-44-48-76(84(52-72)93-9)80(56-89-68(15-5)16-6)64-36-26-19-27-37-64)61-98-73-45-49-77(85(53-73)94-10)81(65-38-28-20-29-39-65)57-90-69-40-30-21-31-41-69/h11-53H,1,3,5,58-61H2,2,4,6-10H3/b66-12+,67-14+,68-16+
InChIKeySKXNJVMWBWSYMI-XNNIODIHSA-N
MW1295.59 g/mol
LogP19.33
Rot. Bonds31

About 2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine

2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine (PubChem CID 158467010) has the molecular formula C86H78N4O8 and a molecular weight of 1295.59 g/mol. Its IUPAC name is 2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine.

Molecular Properties

Compound Name2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine
PubChem CID158467010
Molecular FormulaC86H78N4O8
Molecular Weight1295.59 g/mol
Exact Mass1294.58
IUPAC Name2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine
SMILESC=C/C(=C\C)N=C=C(c1ccccc1)c1ccc(OCC(COc2ccc(C(=C=N/C(C=C)=C/C)c3ccccc3)c(OC)c2)(COc2ccc(C(=C=N/C(C=C)=C/C)c3ccccc3)c(OC)c2)COc2ccc(C(=C=Nc3ccccc3)c3ccccc3)c(OC)c2)cc1OC
InChIInChI=1S/C86H78N4O8/c1-11-66(12-2)87-54-78(62-32-22-17-23-33-62)74-46-42-70(50-82(74)91-7)95-58-86(59-96-71-43-47-75(83(51-71)92-8)79(55-88-67(13-3)14-4)63-34-24-18-25-35-63,60-97-72-44-48-76(84(52-72)93-9)80(56-89-68(15-5)16-6)64-36-26-19-27-37-64)61-98-73-45-49-77(85(53-73)94-10)81(65-38-28-20-29-39-65)57-90-69-40-30-21-31-41-69/h11-53H,1,3,5,58-61H2,2,4,6-10H3/b66-12+,67-14+,68-16+
InChIKeySKXNJVMWBWSYMI-XNNIODIHSA-N
XLogP19.33
TPSA123.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.59
LogP ≤ 519.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine?
The IUPAC name of 2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine (CID 158467010) is 2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine.
What is the SMILES notation for 2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine?
The canonical SMILES for 2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine is C=C/C(=C\C)N=C=C(c1ccccc1)c1ccc(OCC(COc2ccc(C(=C=N/C(C=C)=C/C)c3ccccc3)c(OC)c2)(COc2ccc(C(=C=N/C(C=C)=C/C)c3ccccc3)c(OC)c2)COc2ccc(C(=C=Nc3ccccc3)c3ccccc3)c(OC)c2)cc1OC.
What is the InChIKey of 2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine?
The InChIKey is SKXNJVMWBWSYMI-XNNIODIHSA-N. The full InChI is InChI=1S/C86H78N4O8/c1-11-66(12-2)87-54-78(62-32-22-17-23-33-62)74-46-42-70(50-82(74)91-7)95-58-86(59-96-71-43-47-75(83(51-71)92-8)79(55-88-67(13-3)14-4)63-34-24-18-25-35-63,60-97-72-44-48-76(84(52-72)93-9)80(56-89-68(15-5)16-6)64-36-26-19-27-37-64)61-98-73-45-49-77(85(53-73)94-10)81(65-38-28-20-29-39-65)57-90-69-40-30-21-31-41-69/h11-53H,1,3,5,58-61H2,2,4,6-10H3/b66-12+,67-14+,68-16+.
What are the key properties of 2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine?
2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine has a molecular weight of 1295.59 g/mol, XLogP of 19.33, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[3-[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]-2,2-bis[[3-methoxy-4-[2-[(3E)-penta-1,3-dien-3-yl]imino-1-phenylethenyl]phenoxy]methyl]propoxy]phenyl]-N,2-diphenylethenimine is sourced from PubChem (CID 158467010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).