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81-77-6 molecular structure
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2,17-diazaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{6,11}.0^{19,28}.0^{21,26}]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone

ChemBase ID: 108897
Molecular Formular: C28H14N2O4
Molecular Mass: 442.42176
Monoisotopic Mass: 442.09535694
SMILES and InChIs

SMILES:
O=c1c2c(cccc2)c(=O)c2c1ccc1c2[nH]c2c([nH]1)c1c(cc2)c(=O)c2c(cccc2)c1=O
Canonical SMILES:
O=c1c2c3[nH]c4ccc5c(c4[nH]c3ccc2c(=O)c2c1cccc2)c(=O)c1c(c5=O)cccc1
InChI:
InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H
InChIKey:
UHOKSCJSTAHBSO-UHFFFAOYSA-N

Cite this record

CBID:108897 http://www.chembase.cn/molecule-108897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,17-diazaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{6,11}.0^{19,28}.0^{21,26}]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone
IUPAC Traditional name
medium blue
Synonyms
INDANTHRONE
pigment blue 60, C.I. 69800
Indanthrone blue
C.I. vat blue 4, carbon paper blue
blue e
carbanthrene blue 2e
fenan blue RSe
graphtol blue Re
medium blue
monolite fast blue 3e
indanthrene
indanthrone
Dinaphtho[2,3-a:2',3'-h]phenazine-5,9,14,18(6H,15H)-tetraone
CAS Number
81-77-6
11098-09-2
MDL Number
MFCD00046964
Beilstein Number
367131
PubChem SID
162094711
PubChem CID
6690
Chemspider ID
6435
Wikipedia Title
Indanthrone_blue

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.187984  H Acceptors
H Donor LogD (pH = 5.5) 7.370772 
LogD (pH = 7.4) 7.370772  Log P 7.370772 
Molar Refractivity 127.1584 cm3 Polarizability 47.415096 Å3
Polar Surface Area 92.34 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Insoluble in water expand Show data source
Density
1.6 g/ml expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 05209153 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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