N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene

C37H40BrNO — CID 144990297

IUPACN-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene
SMILESBrC(/C=C\c1ccc2oc3ccccc3c2c1)=C/Nc1ccc(-c2ccccc2)cc1.C=C/C=C\C.CC.CC
InChIInChI=1S/C28H20BrNO.C5H8.2C2H6/c29-23(19-30-24-15-12-22(13-16-24)21-6-2-1-3-7-21)14-10-20-11-17-28-26(18-20)25-8-4-5-9-27(25)31-28;1-3-5-4-2;2*1-2/h1-19,30H;3-5H,1H2,2H3;2*1-2H3/b14-10-,23-19+;5-4-;;
InChIKeyJHZIDVMNRKHAGV-OHERKXMPSA-N
MW594.64 g/mol
LogP12.42
Rot. Bonds6

About N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene

N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene (PubChem CID 144990297) has the molecular formula C37H40BrNO and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene.

Molecular Properties

Compound NameN-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene
PubChem CID144990297
Molecular FormulaC37H40BrNO
Molecular Weight594.64 g/mol
Exact Mass593.23
IUPAC NameN-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene
SMILESBrC(/C=C\c1ccc2oc3ccccc3c2c1)=C/Nc1ccc(-c2ccccc2)cc1.C=C/C=C\C.CC.CC
InChIInChI=1S/C28H20BrNO.C5H8.2C2H6/c29-23(19-30-24-15-12-22(13-16-24)21-6-2-1-3-7-21)14-10-20-11-17-28-26(18-20)25-8-4-5-9-27(25)31-28;1-3-5-4-2;2*1-2/h1-19,30H;3-5H,1H2,2H3;2*1-2H3/b14-10-,23-19+;5-4-;;
InChIKeyJHZIDVMNRKHAGV-OHERKXMPSA-N
XLogP12.42
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 512.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-dibenzofuran-2-yl-9-[4-[3-(3-phenylphenyl)phenyl]phenyl]carbazole;(3Z)-penta-1,3-diene
CID 144644629
2-[(1Z,3Z)-penta-1,3-dienyl]xanthen-9-one
CID 145218621
4-[(E)-but-2-en-2-yl]-2-dibenzofuran-2-yl-6-phenylpyrimidine
CID 166654648
1-[(1Z,3E)-1-(4-phenylphenyl)penta-1,3-dien-3-yl]dibenzofuran
CID 166957366
(E)-N-dibenzofuran-2-yl-3-(4-fluorophenyl)prop-2-enamide
CID 16552380
4-[(1Z,3E)-5-(4-dibenzofuran-2-ylanilino)-1-[4-[4-(4-phenylphenyl)phenyl]phenyl]penta-1,3-dien-3-yl]-2-phenylphenol
CID 144827319
4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene
CID 144816082
4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline
CID 144816083
2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]dibenzofuran
CID 144925010
1,1'-biphenyl;ethane;(3Z,5Z)-hepta-1,3,5-triene;(3Z,5Z)-octa-1,3,5,7-tetraene
CID 145276340
2-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 135208803
3-(8-dibenzofuran-2-yldibenzofuran-2-yl)-6,9-diphenylcarbazole
CID 71278016

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene?
The IUPAC name of N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene (CID 144990297) is N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene.
What is the SMILES notation for N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene?
The canonical SMILES for N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene is BrC(/C=C\c1ccc2oc3ccccc3c2c1)=C/Nc1ccc(-c2ccccc2)cc1.C=C/C=C\C.CC.CC.
What is the InChIKey of N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene?
The InChIKey is JHZIDVMNRKHAGV-OHERKXMPSA-N. The full InChI is InChI=1S/C28H20BrNO.C5H8.2C2H6/c29-23(19-30-24-15-12-22(13-16-24)21-6-2-1-3-7-21)14-10-20-11-17-28-26(18-20)25-8-4-5-9-27(25)31-28;1-3-5-4-2;2*1-2/h1-19,30H;3-5H,1H2,2H3;2*1-2H3/b14-10-,23-19+;5-4-;;.
What are the key properties of N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene?
N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene has a molecular weight of 594.64 g/mol, XLogP of 12.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene is sourced from PubChem (CID 144990297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).