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32073-84-0 molecular structure
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2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-ruthenahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene; methanidylidyneoxidanium

ChemBase ID: 150245
Molecular Formular: C45H38N4ORu
Molecular Mass: 751.87942
Monoisotopic Mass: 752.20891086
SMILES and InChIs

SMILES:
[C-]#[O+].c1ccc(cc1)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[Ru]4)c1ccccc1)C=C5)c1ccccc1)cc3)c1ccccc1)C=C2
Canonical SMILES:
C1=CC2NC1C(c1ccccc1)c1ccc3n1[Ru]n1c(C2c2ccccc2)ccc1C(C1NC(C3c2ccccc2)C=C1)c1ccccc1.[O+]#[C-]
InChI:
InChI=1S/C44H38N4.CO.Ru/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-2;/h1-28,33,35,38,40-45,48H;;/q-2;;+2
InChIKey:
VEBFHAGRTJCHDL-UHFFFAOYSA-N

Cite this record

CBID:150245 http://www.chembase.cn/molecule-150245.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-ruthenahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene; methanidylidyneoxidanium
IUPAC Traditional name
2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-ruthenahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene; carbon monoxide
Synonyms
5,10,15,20-Tetraphenyl-21H,23H-porphine ruthenium(II) carbonyl
5,10,15,20-四苯基-21H,23H-卟吩羰基钌(II)
CAS Number
32073-84-0
PubChem SID
162244406
24864453
PubChem CID
71311458

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
392448 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311458 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.15597281  LogD (pH = 7.4) 1.1666237 
Log P 7.345  Molar Refractivity 198.8574 cm3
Polarizability 79.30874 Å3 Polar Surface Area 33.92 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 410 nm expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Compostion
Dye content, ~80% expand Show data source
Empirical Formula (Hill Notation)
C45H28N4ORu expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 392448 external link
Other Notes
may contain solvent of crystallization
Packaging
1 g in glass bottle
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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