10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine

C50H44N2S — CID 90826186

IUPAC10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine
SMILESCC(=CC1=C(C)c2ccc(C=Cc3ccc(-c4cccc(N5c6ccccc6Sc6ccccc65)c4)cc3)cc2C1(C)C)N1CCCc2ccccc21
InChIInChI=1S/C50H44N2S/c1-34(51-30-12-15-39-13-5-6-17-45(39)51)31-43-35(2)42-29-26-37(32-44(42)50(43,3)4)23-22-36-24-27-38(28-25-36)40-14-11-16-41(33-40)52-46-18-7-9-20-48(46)53-49-21-10-8-19-47(49)52/h5-11,13-14,16-29,31-33H,12,15,30H2,1-4H3
InChIKeyQWAUPGGTFCISOT-UHFFFAOYSA-N
MW704.98 g/mol
LogP13.88
Rot. Bonds6

About 10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine

10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine (PubChem CID 90826186) has the molecular formula C50H44N2S and a molecular weight of 704.98 g/mol. Its IUPAC name is 10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine.

Molecular Properties

Compound Name10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine
PubChem CID90826186
Molecular FormulaC50H44N2S
Molecular Weight704.98 g/mol
Exact Mass704.32
IUPAC Name10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine
SMILESCC(=CC1=C(C)c2ccc(C=Cc3ccc(-c4cccc(N5c6ccccc6Sc6ccccc65)c4)cc3)cc2C1(C)C)N1CCCc2ccccc21
InChIInChI=1S/C50H44N2S/c1-34(51-30-12-15-39-13-5-6-17-45(39)51)31-43-35(2)42-29-26-37(32-44(42)50(43,3)4)23-22-36-24-27-38(28-25-36)40-14-11-16-41(33-40)52-46-18-7-9-20-48(46)53-49-21-10-8-19-47(49)52/h5-11,13-14,16-29,31-33H,12,15,30H2,1-4H3
InChIKeyQWAUPGGTFCISOT-UHFFFAOYSA-N
XLogP13.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.98
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine with MolForge

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Related Compounds

10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine
CID 89071852
5-[6-[(E)-2-[2'-[(E)-2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1',3-dimethyl-2-[(Z)-prop-1-enyl]-1,3'-spirobi[indene]-5'-yl]ethenyl]naphthalen-2-yl]-10-phenylphenazine
CID 143984363
10-[7'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenothiazine
CID 91109293
10'-[4-[(E)-2-[1,3,3-trimethyl-2-[(1E)-2-phenothiazin-10-ylbuta-1,3-dienyl]inden-5-yl]ethenyl]phenyl]spiro[2,3,4,5-tetrahydrothiophene-1,5'-phenothiazine]
CID 143984060
10-[4-[4-[(E)-2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]phenyl]-9H-acridine
CID 89070887
10-[7-[2-[4-(9,9-dimethylacridin-10-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-1,2-dihydrophenothiazine
CID 90875628
10-[4-[4-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]phenyl]phenyl]-9,9-dimethylacridine
CID 89071707
11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine
CID 90788530
1-[7'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-3,4-dihydro-2H-quinoline
CID 90809411
10-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]phenothiazine
CID 89071853
5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine
CID 90923808
1-[4-[7-[2-[7-(2,2-dimethyl-3,4-dihydroquinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenyl]-2,2-dimethyl-3,4-dihydroquinoline
CID 91445519

Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine?
The IUPAC name of 10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine (CID 90826186) is 10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine.
What is the SMILES notation for 10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine?
The canonical SMILES for 10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine is CC(=CC1=C(C)c2ccc(C=Cc3ccc(-c4cccc(N5c6ccccc6Sc6ccccc65)c4)cc3)cc2C1(C)C)N1CCCc2ccccc21.
What is the InChIKey of 10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine?
The InChIKey is QWAUPGGTFCISOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N2S/c1-34(51-30-12-15-39-13-5-6-17-45(39)51)31-43-35(2)42-29-26-37(32-44(42)50(43,3)4)23-22-36-24-27-38(28-25-36)40-14-11-16-41(33-40)52-46-18-7-9-20-48(46)53-49-21-10-8-19-47(49)52/h5-11,13-14,16-29,31-33H,12,15,30H2,1-4H3.
What are the key properties of 10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine?
10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine has a molecular weight of 704.98 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine is sourced from PubChem (CID 90826186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).