Home > Compound List > Compound details
24803-99-4 molecular structure
click picture or here to close

4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-nickelahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene

ChemBase ID: 150568
Molecular Formular: C36H54N4Ni
Molecular Mass: 601.53416
Monoisotopic Mass: 600.37019065
SMILES and InChIs

SMILES:
CCc1c(c2n3c1CC1NC(Cc4n(c(c(c4CC)CC)CC4NC(C2)C(=C4CC)CC)[Ni]3)C(=C1CC)CC)CC
Canonical SMILES:
CCC1=C(CC)C2NC1Cc1c(CC)c(c3n1[Ni]n1c(C2)c(CC)c(c1CC1NC(C3)C(=C1CC)CC)CC)CC
InChI:
InChI=1S/C36H54N4.Ni/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h29-30,35-37,40H,9-20H2,1-8H3;/q-2;+2
InChIKey:
BZDCCQBYLALVIP-UHFFFAOYSA-N

Cite this record

CBID:150568 http://www.chembase.cn/molecule-150568.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-nickelahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene
IUPAC Traditional name
4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-nickelahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene
Synonyms
2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II)
2,3,7,8,12,13,17,18-八乙基-21H,23H-卟吩镍(II)
CAS Number
24803-99-4
MDL Number
MFCD00010242
PubChem SID
24856181
162244729
PubChem CID
71311474

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
269948 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311474 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.83011  LogD (pH = 7.4) -1.0840821 
Log P 5.3686  Molar Refractivity 174.9126 cm3
Polarizability 69.05432 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 392 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 expand Show data source
Safety Statements
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-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C36H44N4Ni expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 269948 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle