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531-47-5 molecular structure
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5,12-dihydro-5,7,12,14-tetraazapentacene

ChemBase ID: 170009
Molecular Formular: C18H12N4
Molecular Mass: 284.31468
Monoisotopic Mass: 284.1061964
SMILES and InChIs

SMILES:
c1ccc2c(c1)nc1c([nH]2)cc2c(c1)[nH]c1c(n2)cccc1
Canonical SMILES:
c1ccc2c(c1)[nH]c1c(n2)cc2c(c1)nc1c([nH]2)cccc1
InChI:
InChI=1S/C18H12N4/c1-2-6-12-11(5-1)19-15-9-17-18(10-16(15)20-12)22-14-8-4-3-7-13(14)21-17/h1-10,19,22H
InChIKey:
XLZKTQLUMJANSV-UHFFFAOYSA-N

Cite this record

CBID:170009 http://www.chembase.cn/molecule-170009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,12-dihydro-5,7,12,14-tetraazapentacene
IUPAC Traditional name
5,12-dihydro-5,7,12,14-tetraazapentacene
Synonyms
5,12-Dihydroquinoxalino[2,3-b]phenazine
5,12-Dihydro-5,7,12,14-tetraazapentacene
Homo Fluorindine
CAS Number
531-47-5
PubChem SID
164225919
PubChem CID
4166526

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H592850 external link Add to cart
PubChem 4166526 external link
Data Source Data ID Price
TRC
H592850 external link Add to cart Please log in.
Data Source Data ID
PubChem 4166526 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.601275  H Acceptors
H Donor LogD (pH = 5.5) 2.5606558 
LogD (pH = 7.4) 3.211824  Log P 3.2324278 
Molar Refractivity 96.3198 cm3 Polarizability 32.00397 Å3
Polar Surface Area 48.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - H592850 external link
A Fluorindine analogue. Substrate with chemiluminescence amplification for immunochemical use.

REFERENCES

REFERENCES

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  • • Jenekhe, S.A., et al.: Macromolecules, 24, 1 (1991)
  • • Chen, Z., et al.: Chem. Rev., 105, 3842 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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