4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline

C54H74N2 — CID 101114354

IUPAC4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2ccc3c(c2)CCc2cc(/C=C/c4ccc(N(CCCCCC)CCCCCC)cc4)ccc2-3)cc1
InChIInChI=1S/C54H74N2/c1-5-9-13-17-39-55(40-18-14-10-6-2)51-33-25-45(26-34-51)21-23-47-29-37-53-49(43-47)31-32-50-44-48(30-38-54(50)53)24-22-46-27-35-52(36-28-46)56(41-19-15-11-7-3)42-20-16-12-8-4/h21-30,33-38,43-44H,5-20,31-32,39-42H2,1-4H3/b23-21+,24-22+
InChIKeyIAOLEQBSDTUNTH-MBALSZOMSA-N
MW751.20 g/mol
LogP15.73
Rot. Bonds26

About 4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline

4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline (PubChem CID 101114354) has the molecular formula C54H74N2 and a molecular weight of 751.20 g/mol. Its IUPAC name is 4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline.

Molecular Properties

Compound Name4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline
PubChem CID101114354
Molecular FormulaC54H74N2
Molecular Weight751.20 g/mol
Exact Mass750.59
IUPAC Name4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2ccc3c(c2)CCc2cc(/C=C/c4ccc(N(CCCCCC)CCCCCC)cc4)ccc2-3)cc1
InChIInChI=1S/C54H74N2/c1-5-9-13-17-39-55(40-18-14-10-6-2)51-33-25-45(26-34-51)21-23-47-29-37-53-49(43-47)31-32-50-44-48(30-38-54(50)53)24-22-46-27-35-52(36-28-46)56(41-19-15-11-7-3)42-20-16-12-8-4/h21-30,33-38,43-44H,5-20,31-32,39-42H2,1-4H3/b23-21+,24-22+
InChIKeyIAOLEQBSDTUNTH-MBALSZOMSA-N
XLogP15.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.20
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[7-[(E)-2-[7-[(E)-2-[7-[4-(dioctylamino)phenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-9,10-dihydrophenanthren-2-yl]-N,N-dioctylaniline
CID 102472649
4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
CID 11586243
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 173386117
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
N,N-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 6439243
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline
CID 102324505
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 157330184
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dipentylaniline
CID 67935322
4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 67930441

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline?
The IUPAC name of 4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline (CID 101114354) is 4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline.
What is the SMILES notation for 4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline?
The canonical SMILES for 4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline is CCCCCCN(CCCCCC)c1ccc(/C=C/c2ccc3c(c2)CCc2cc(/C=C/c4ccc(N(CCCCCC)CCCCCC)cc4)ccc2-3)cc1.
What is the InChIKey of 4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline?
The InChIKey is IAOLEQBSDTUNTH-MBALSZOMSA-N. The full InChI is InChI=1S/C54H74N2/c1-5-9-13-17-39-55(40-18-14-10-6-2)51-33-25-45(26-34-51)21-23-47-29-37-53-49(43-47)31-32-50-44-48(30-38-54(50)53)24-22-46-27-35-52(36-28-46)56(41-19-15-11-7-3)42-20-16-12-8-4/h21-30,33-38,43-44H,5-20,31-32,39-42H2,1-4H3/b23-21+,24-22+.
What are the key properties of 4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline?
4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline has a molecular weight of 751.20 g/mol, XLogP of 15.73, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline is sourced from PubChem (CID 101114354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).