N-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline

C53H47NOS2 — CID 144578277

IUPACN-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline
SMILESC=CC1=C(/C(=C\C)c2ccc(N(c3ccc(C(/C=C\CC)=C/C)cc3)c3ccc(-c4cccc5c4Oc4ccccc4S5)cc3)cc2)Sc2ccccc2C1(C)C
InChIInChI=1S/C53H47NOS2/c1-7-11-17-36(8-2)37-24-30-40(31-25-37)54(42-34-28-39(29-35-42)44-18-16-23-50-51(44)55-47-20-13-15-22-49(47)56-50)41-32-26-38(27-33-41)43(9-3)52-45(10-4)53(5,6)46-19-12-14-21-48(46)57-52/h8-35H,4,7H2,1-3,5-6H3/b17-11-,36-8+,43-9-
InChIKeyFBOHPPUNCZAGSW-QGDKRLOKSA-N
MW778.10 g/mol
LogP16.38
Rot. Bonds10

About N-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline

N-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline (PubChem CID 144578277) has the molecular formula C53H47NOS2 and a molecular weight of 778.10 g/mol. Its IUPAC name is N-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline.

Molecular Properties

Compound NameN-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline
PubChem CID144578277
Molecular FormulaC53H47NOS2
Molecular Weight778.10 g/mol
Exact Mass777.31
IUPAC NameN-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline
SMILESC=CC1=C(/C(=C\C)c2ccc(N(c3ccc(C(/C=C\CC)=C/C)cc3)c3ccc(-c4cccc5c4Oc4ccccc4S5)cc3)cc2)Sc2ccccc2C1(C)C
InChIInChI=1S/C53H47NOS2/c1-7-11-17-36(8-2)37-24-30-40(31-25-37)54(42-34-28-39(29-35-42)44-18-16-23-50-51(44)55-47-20-13-15-22-49(47)56-50)41-32-26-38(27-33-41)43(9-3)52-45(10-4)53(5,6)46-19-12-14-21-48(46)57-52/h8-35H,4,7H2,1-3,5-6H3/b17-11-,36-8+,43-9-
InChIKeyFBOHPPUNCZAGSW-QGDKRLOKSA-N
XLogP16.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.10
LogP ≤ 516.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 118133947
N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 156821317
4-dibenzo-p-dioxin-1-yl-N,N-bis[4-(9,9-dimethylthioxanthen-4-yl)phenyl]aniline;4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline;4-(9,9-dimethylxanthen-4-yl)-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
CID 159730276
4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
CID 123864613
4-phenoxathiin-4-ylphenol
CID 134915500
4-(9,9-dimethylxanthen-4-yl)-N,N-bis[4-(2-phenylphenyl)phenyl]aniline
CID 90365685
N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine
CID 118134091
4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline
CID 118133987
N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine
CID 118133993
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline
CID 90365671
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 90365643
4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene
CID 144578270

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline?
The IUPAC name of N-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline (CID 144578277) is N-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline.
What is the SMILES notation for N-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline?
The canonical SMILES for N-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline is C=CC1=C(/C(=C\C)c2ccc(N(c3ccc(C(/C=C\CC)=C/C)cc3)c3ccc(-c4cccc5c4Oc4ccccc4S5)cc3)cc2)Sc2ccccc2C1(C)C.
What is the InChIKey of N-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline?
The InChIKey is FBOHPPUNCZAGSW-QGDKRLOKSA-N. The full InChI is InChI=1S/C53H47NOS2/c1-7-11-17-36(8-2)37-24-30-40(31-25-37)54(42-34-28-39(29-35-42)44-18-16-23-50-51(44)55-47-20-13-15-22-49(47)56-50)41-32-26-38(27-33-41)43(9-3)52-45(10-4)53(5,6)46-19-12-14-21-48(46)57-52/h8-35H,4,7H2,1-3,5-6H3/b17-11-,36-8+,43-9-.
What are the key properties of N-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline?
N-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline has a molecular weight of 778.10 g/mol, XLogP of 16.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline is sourced from PubChem (CID 144578277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).