N,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine

C52H55FN2O2 — CID 70287384

IUPACN,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CC(F)N(C)CCOc2ccc(/C(=C(/CC)c3ccccc3)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C52H55FN2O2/c1-5-48(40-19-11-7-12-20-40)51(42-23-15-9-16-24-42)44-27-31-46(32-28-44)56-37-35-54(3)39-50(53)55(4)36-38-57-47-33-29-45(30-34-47)52(43-25-17-10-18-26-43)49(6-2)41-21-13-8-14-22-41/h7-34,50H,5-6,35-39H2,1-4H3/b51-48-,52-49-
InChIKeyJRYNSUSQYMDCEE-YCCORCDUSA-N
MW759.02 g/mol
LogP12.04
Rot. Bonds19

About N,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine

N,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine (PubChem CID 70287384) has the molecular formula C52H55FN2O2 and a molecular weight of 759.02 g/mol. Its IUPAC name is N,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine
PubChem CID70287384
Molecular FormulaC52H55FN2O2
Molecular Weight759.02 g/mol
Exact Mass758.42
IUPAC NameN,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CC(F)N(C)CCOc2ccc(/C(=C(/CC)c3ccccc3)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C52H55FN2O2/c1-5-48(40-19-11-7-12-20-40)51(42-23-15-9-16-24-42)44-27-31-46(32-28-44)56-37-35-54(3)39-50(53)55(4)36-38-57-47-33-29-45(30-34-47)52(43-25-17-10-18-26-43)49(6-2)41-21-13-8-14-22-41/h7-34,50H,5-6,35-39H2,1-4H3/b51-48-,52-49-
InChIKeyJRYNSUSQYMDCEE-YCCORCDUSA-N
XLogP12.04
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.02
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine (CID 70287384) is N,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CC(F)N(C)CCOc2ccc(/C(=C(/CC)c3ccccc3)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of N,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine?
The InChIKey is JRYNSUSQYMDCEE-YCCORCDUSA-N. The full InChI is InChI=1S/C52H55FN2O2/c1-5-48(40-19-11-7-12-20-40)51(42-23-15-9-16-24-42)44-27-31-46(32-28-44)56-37-35-54(3)39-50(53)55(4)36-38-57-47-33-29-45(30-34-47)52(43-25-17-10-18-26-43)49(6-2)41-21-13-8-14-22-41/h7-34,50H,5-6,35-39H2,1-4H3/b51-48-,52-49-.
What are the key properties of N,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine?
N,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine has a molecular weight of 759.02 g/mol, XLogP of 12.04, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-1-fluoro-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 70287384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).