anisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline

C55H48N2O3 — CID 139044691

IUPACanisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
SMILESCOc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(OC)cc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.COc1ccccc1
InChIInChI=1S/C48H40N2O2.C7H8O/c1-51-47-35-40(30-24-38-27-33-46(34-28-38)50(43-19-11-5-12-20-43)44-21-13-6-14-22-44)48(52-2)36-39(47)29-23-37-25-31-45(32-26-37)49(41-15-7-3-8-16-41)42-17-9-4-10-18-42;1-8-7-5-3-2-4-6-7/h3-36H,1-2H3;2-6H,1H3/b29-23+,30-24+;
InChIKeyLDDIBWQGJHHMQI-IYPKQYEJSA-N
MW785.00 g/mol
LogP14.68
Rot. Bonds13

About anisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline

anisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline (PubChem CID 139044691) has the molecular formula C55H48N2O3 and a molecular weight of 785.00 g/mol. Its IUPAC name is anisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Nameanisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
PubChem CID139044691
Molecular FormulaC55H48N2O3
Molecular Weight785.00 g/mol
Exact Mass784.37
IUPAC Nameanisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
SMILESCOc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(OC)cc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.COc1ccccc1
InChIInChI=1S/C48H40N2O2.C7H8O/c1-51-47-35-40(30-24-38-27-33-46(34-28-38)50(43-19-11-5-12-20-43)44-21-13-6-14-22-44)48(52-2)36-39(47)29-23-37-25-31-45(32-26-37)49(41-15-7-3-8-16-41)42-17-9-4-10-18-42;1-8-7-5-3-2-4-6-7/h3-36H,1-2H3;2-6H,1H3/b29-23+,30-24+;
InChIKeyLDDIBWQGJHHMQI-IYPKQYEJSA-N
XLogP14.68
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.00
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of anisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline?
The IUPAC name of anisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline (CID 139044691) is anisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline.
What is the SMILES notation for anisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline?
The canonical SMILES for anisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline is COc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(OC)cc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.COc1ccccc1.
What is the InChIKey of anisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline?
The InChIKey is LDDIBWQGJHHMQI-IYPKQYEJSA-N. The full InChI is InChI=1S/C48H40N2O2.C7H8O/c1-51-47-35-40(30-24-38-27-33-46(34-28-38)50(43-19-11-5-12-20-43)44-21-13-6-14-22-44)48(52-2)36-39(47)29-23-37-25-31-45(32-26-37)49(41-15-7-3-8-16-41)42-17-9-4-10-18-42;1-8-7-5-3-2-4-6-7/h3-36H,1-2H3;2-6H,1H3/b29-23+,30-24+;.
What are the key properties of anisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline?
anisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline has a molecular weight of 785.00 g/mol, XLogP of 14.68, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 139044691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).