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1132970-43-4 molecular structure
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1-ethyl-2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-2,3-dihydro-1H-indole

ChemBase ID: 167519
Molecular Formular: C27H34N2
Molecular Mass: 386.57226
Monoisotopic Mass: 386.2721991
SMILES and InChIs

SMILES:
c12c(N(C(C1(C)C)/C=C/C=C/1\C(c3c(N1CC)cccc3)(C)C)CC)cccc2
Canonical SMILES:
CCN1c2ccccc2C(C1/C=C/C=C\1/N(CC)c2c(C1(C)C)cccc2)(C)C
InChI:
InChI=1S/C27H34N2/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2/h9-19,24H,7-8H2,1-6H3/b18-13+,25-19+
InChIKey:
LCCNORCLQFTDDF-KFTWTFIKSA-N

Cite this record

CBID:167519 http://www.chembase.cn/molecule-167519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-2,3-dihydro-1H-indole
IUPAC Traditional name
1-ethyl-2-[(1E)-3-[(2E)-1-ethyl-3,3-dimethylindol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-2H-indole
Synonyms
1-Ethyl-2-[3-(1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)-1-propen-1-yl]-2,3-dihydro-3,3-dimethyl-1H-indole
Dihydro Astrophloxine
CAS Number
1132970-43-4
PubChem SID
162261652
PubChem CID
44252842

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D448380 external link Add to cart
PubChem 44252842 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 44252842 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.8697777  LogD (pH = 7.4) 6.8735013 
Log P 6.873549  Molar Refractivity 128.7674 cm3
Polarizability 47.90836 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D448380 external link
Hydrocyanines: a class of fluorescent sensors that can image reactive oxygen species in cell culture, tissue, and in vivo.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mattson, M., et al.: Nature, 430, 631 (2004)
  • • Miller, E., et al.: Nat. Chem. Biol., 3, 263 (2004)
  • • Shepherd, J., et al.: Chem. Biol., 14, 1221 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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