2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine

C44H36N2S2Si — CID 59236601

IUPAC2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine
SMILESCN1c2ccccc2Sc2ccc(/C=C/c3ccc4c(c3)C(C)(C)c3c[si](/C=C/c5ccc6c(c5)N(C)c5ccccc5S6)ccc3-4)cc21
InChIInChI=1S/C44H36N2S2Si/c1-44(2)34-25-29(13-14-30-16-19-42-38(26-30)45(3)36-9-5-7-11-40(36)47-42)15-18-32(34)33-22-24-49(28-35(33)44)23-21-31-17-20-43-39(27-31)46(4)37-10-6-8-12-41(37)48-43/h5-28H,1-4H3/b14-13+,23-21+
InChIKeyOTDWSYABMYFSBQ-VKHGTZOXSA-N
MW685.01 g/mol
LogP12.28
Rot. Bonds4

About 2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine

2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine (PubChem CID 59236601) has the molecular formula C44H36N2S2Si and a molecular weight of 685.01 g/mol. Its IUPAC name is 2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine.

Molecular Properties

Compound Name2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine
PubChem CID59236601
Molecular FormulaC44H36N2S2Si
Molecular Weight685.01 g/mol
Exact Mass684.21
IUPAC Name2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine
SMILESCN1c2ccccc2Sc2ccc(/C=C/c3ccc4c(c3)C(C)(C)c3c[si](/C=C/c5ccc6c(c5)N(C)c5ccccc5S6)ccc3-4)cc21
InChIInChI=1S/C44H36N2S2Si/c1-44(2)34-25-29(13-14-30-16-19-42-38(26-30)45(3)36-9-5-7-11-40(36)47-42)15-18-32(34)33-22-24-49(28-35(33)44)23-21-31-17-20-43-39(27-31)46(4)37-10-6-8-12-41(37)48-43/h5-28H,1-4H3/b14-13+,23-21+
InChIKeyOTDWSYABMYFSBQ-VKHGTZOXSA-N
XLogP12.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.01
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine?
The IUPAC name of 2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine (CID 59236601) is 2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine.
What is the SMILES notation for 2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine?
The canonical SMILES for 2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine is CN1c2ccccc2Sc2ccc(/C=C/c3ccc4c(c3)C(C)(C)c3c[si](/C=C/c5ccc6c(c5)N(C)c5ccccc5S6)ccc3-4)cc21.
What is the InChIKey of 2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine?
The InChIKey is OTDWSYABMYFSBQ-VKHGTZOXSA-N. The full InChI is InChI=1S/C44H36N2S2Si/c1-44(2)34-25-29(13-14-30-16-19-42-38(26-30)45(3)36-9-5-7-11-40(36)47-42)15-18-32(34)33-22-24-49(28-35(33)44)23-21-31-17-20-43-39(27-31)46(4)37-10-6-8-12-41(37)48-43/h5-28H,1-4H3/b14-13+,23-21+.
What are the key properties of 2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine?
2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine has a molecular weight of 685.01 g/mol, XLogP of 12.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[9,9-dimethyl-2-[(E)-2-(10-methylphenothiazin-2-yl)ethenyl]indeno[2,1-c]silin-7-yl]ethenyl]-10-methylphenothiazine is sourced from PubChem (CID 59236601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).