10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine

C53H40N2S2 — CID 89071516

IUPAC10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine
SMILESC1=CC2=C(CC1)N(c1ccc3c(c1)C1(CCCC1)c1cc(/C=C/c4cccc5c(N6c7ccccc7Sc7ccccc76)cccc45)ccc1-3)c1ccccc1S2
InChIInChI=1S/C53H40N2S2/c1-5-21-49-45(16-1)54(46-17-2-6-22-50(46)56-49)37-28-30-40-39-29-26-35(33-42(39)53(43(40)34-37)31-9-10-32-53)25-27-36-13-11-15-41-38(36)14-12-20-44(41)55-47-18-3-7-23-51(47)57-52-24-8-4-19-48(52)55/h1,3-8,11-16,18-30,33-34H,2,9-10,17,31-32H2/b27-25+
InChIKeyMCEJELVTTGFGNR-IMVLJIQESA-N
MW769.05 g/mol
LogP15.59
Rot. Bonds4

About 10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine

10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine (PubChem CID 89071516) has the molecular formula C53H40N2S2 and a molecular weight of 769.05 g/mol. Its IUPAC name is 10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine.

Molecular Properties

Compound Name10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine
PubChem CID89071516
Molecular FormulaC53H40N2S2
Molecular Weight769.05 g/mol
Exact Mass768.26
IUPAC Name10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine
SMILESC1=CC2=C(CC1)N(c1ccc3c(c1)C1(CCCC1)c1cc(/C=C/c4cccc5c(N6c7ccccc7Sc7ccccc76)cccc45)ccc1-3)c1ccccc1S2
InChIInChI=1S/C53H40N2S2/c1-5-21-49-45(16-1)54(46-17-2-6-22-50(46)56-49)37-28-30-40-39-29-26-35(33-42(39)53(43(40)34-37)31-9-10-32-53)25-27-36-13-11-15-41-38(36)14-12-20-44(41)55-47-18-3-7-23-51(47)57-52-24-8-4-19-48(52)55/h1,3-8,11-16,18-30,33-34H,2,9-10,17,31-32H2/b27-25+
InChIKeyMCEJELVTTGFGNR-IMVLJIQESA-N
XLogP15.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.05
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine?
The IUPAC name of 10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine (CID 89071516) is 10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine.
What is the SMILES notation for 10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine?
The canonical SMILES for 10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine is C1=CC2=C(CC1)N(c1ccc3c(c1)C1(CCCC1)c1cc(/C=C/c4cccc5c(N6c7ccccc7Sc7ccccc76)cccc45)ccc1-3)c1ccccc1S2.
What is the InChIKey of 10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine?
The InChIKey is MCEJELVTTGFGNR-IMVLJIQESA-N. The full InChI is InChI=1S/C53H40N2S2/c1-5-21-49-45(16-1)54(46-17-2-6-22-50(46)56-49)37-28-30-40-39-29-26-35(33-42(39)53(43(40)34-37)31-9-10-32-53)25-27-36-13-11-15-41-38(36)14-12-20-44(41)55-47-18-3-7-23-51(47)57-52-24-8-4-19-48(52)55/h1,3-8,11-16,18-30,33-34H,2,9-10,17,31-32H2/b27-25+.
What are the key properties of 10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine?
10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine has a molecular weight of 769.05 g/mol, XLogP of 15.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine is sourced from PubChem (CID 89071516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).