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]

C52H46N2S2 — CID 143984060

IUPAC10'-[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]
SMILESC=C/C(=C\C1=C(C)c2ccc(/C=C/c3ccc(N4c5ccccc5S5(CCCC5)c5ccccc54)cc3)cc2C1(C)C)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C52H46N2S2/c1-5-39(53-44-16-6-10-20-48(44)55-49-21-11-7-17-45(49)53)35-42-36(2)41-31-28-38(34-43(41)52(42,3)4)25-24-37-26-29-40(30-27-37)54-46-18-8-12-22-50(46)56(32-14-15-33-56)51-23-13-9-19-47(51)54/h5-13,16-31,34-35H,1,14-15,32-33H2,2-4H3/b25-24+,39-35+
InChIKeyVVSXHMIQAXOLHX-JJNCKKCLSA-N
MW763.09 g/mol
LogP15.09
Rot. Bonds6

About 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]

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] (PubChem CID 143984060) has the molecular formula C52H46N2S2 and a molecular weight of 763.09 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name10'-[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]
PubChem CID143984060
Molecular FormulaC52H46N2S2
Molecular Weight763.09 g/mol
Exact Mass762.31
IUPAC Name10'-[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]
SMILESC=C/C(=C\C1=C(C)c2ccc(/C=C/c3ccc(N4c5ccccc5S5(CCCC5)c5ccccc54)cc3)cc2C1(C)C)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C52H46N2S2/c1-5-39(53-44-16-6-10-20-48(44)55-49-21-11-7-17-45(49)53)35-42-36(2)41-31-28-38(34-43(41)52(42,3)4)25-24-37-26-29-40(30-27-37)54-46-18-8-12-22-50(46)56(32-14-15-33-56)51-23-13-9-19-47(51)54/h5-13,16-31,34-35H,1,14-15,32-33H2,2-4H3/b25-24+,39-35+
InChIKeyVVSXHMIQAXOLHX-JJNCKKCLSA-N
XLogP15.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.09
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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] 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
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
10-[1-[6'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]-3'-methylspiro[1,3-dihydroindene-2,1'-indene]-2'-yl]buta-1,3-dien-2-yl]-9,9-dimethylacridine
CID 91044338
10-[7-[2-[4-(9,9-dimethylacridin-10-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-1,2-dihydrophenothiazine
CID 90875628
10-[4-[2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9,9-dimethylacridine
CID 91237807
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-(7-phenothiazin-10-ylphenanthren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenothiazine
CID 91608306
10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine
CID 89071442
11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine
CID 91041022
10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine
CID 89071110
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
10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine
CID 91615182

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is C=C/C(=C\C1=C(C)c2ccc(/C=C/c3ccc(N4c5ccccc5S5(CCCC5)c5ccccc54)cc3)cc2C1(C)C)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 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]?
The InChIKey is VVSXHMIQAXOLHX-JJNCKKCLSA-N. The full InChI is InChI=1S/C52H46N2S2/c1-5-39(53-44-16-6-10-20-48(44)55-49-21-11-7-17-45(49)53)35-42-36(2)41-31-28-38(34-43(41)52(42,3)4)25-24-37-26-29-40(30-27-37)54-46-18-8-12-22-50(46)56(32-14-15-33-56)51-23-13-9-19-47(51)54/h5-13,16-31,34-35H,1,14-15,32-33H2,2-4H3/b25-24+,39-35+.
What are the key properties of 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]?
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] has a molecular weight of 763.09 g/mol, XLogP of 15.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 143984060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).