N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline

C55H39NO2 — CID 167257270

IUPACN,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline
SMILESC=C/C=C(\C=C/C)c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C55H39NO2/c1-3-9-37(10-4-2)38-15-17-39(18-16-38)40-19-27-45(28-20-40)56(46-29-21-41(22-30-46)43-25-33-50-48-11-5-7-13-52(48)57-54(50)35-43)47-31-23-42(24-32-47)44-26-34-51-49-12-6-8-14-53(49)58-55(51)36-44/h3-36H,1H2,2H3/b10-4-,37-9+
InChIKeyPWOYITAHTKFILF-MGCSXGBASA-N
MW745.92 g/mol
LogP16.10
Rot. Bonds9

About N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline

N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline (PubChem CID 167257270) has the molecular formula C55H39NO2 and a molecular weight of 745.92 g/mol. Its IUPAC name is N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline.

Molecular Properties

Compound NameN,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline
PubChem CID167257270
Molecular FormulaC55H39NO2
Molecular Weight745.92 g/mol
Exact Mass745.30
IUPAC NameN,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline
SMILESC=C/C=C(\C=C/C)c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C55H39NO2/c1-3-9-37(10-4-2)38-15-17-39(18-16-38)40-19-27-45(28-20-40)56(46-29-21-41(22-30-46)43-25-33-50-48-11-5-7-13-52(48)57-54(50)35-43)47-31-23-42(24-32-47)44-26-34-51-49-12-6-8-14-53(49)58-55(51)36-44/h3-36H,1H2,2H3/b10-4-,37-9+
InChIKeyPWOYITAHTKFILF-MGCSXGBASA-N
XLogP16.10
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.92
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline
CID 123189179
N-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118186800
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 167086964
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-diphenylaniline
CID 167086965
N-dibenzofuran-3-yl-7-phenyl-N-(4-prop-2-enylphenyl)dibenzofuran-3-amine
CID 163686857
(Z)-but-2-ene;3-[2-(4-dibenzofuran-4-ylphenyl)-3-[3-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 144565279
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline
CID 145242810
N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 121311287
7-dibenzofuran-3-yl-N,N-bis[4-(4-phenylphenyl)phenyl]triphenylen-2-amine
CID 88567948
N-[4-[4-(4-dibenzofuran-3-yl-N-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-dibenzofuran-3-ylphenyl)naphthalen-2-amine
CID 122533769
N,N-bis(4-dibenzofuran-2-ylphenyl)-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]aniline
CID 58510590

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline?
The IUPAC name of N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline (CID 167257270) is N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline.
What is the SMILES notation for N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline?
The canonical SMILES for N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline is C=C/C=C(\C=C/C)c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)cc2)cc1.
What is the InChIKey of N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline?
The InChIKey is PWOYITAHTKFILF-MGCSXGBASA-N. The full InChI is InChI=1S/C55H39NO2/c1-3-9-37(10-4-2)38-15-17-39(18-16-38)40-19-27-45(28-20-40)56(46-29-21-41(22-30-46)43-25-33-50-48-11-5-7-13-52(48)57-54(50)35-43)47-31-23-42(24-32-47)44-26-34-51-49-12-6-8-14-53(49)58-55(51)36-44/h3-36H,1H2,2H3/b10-4-,37-9+.
What are the key properties of N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline?
N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline has a molecular weight of 745.92 g/mol, XLogP of 16.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline is sourced from PubChem (CID 167257270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).