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14172-92-0 molecular structure
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2,7,12,17-tetraphenyl-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: 146530
Molecular Formular: C44H38N4Ni
Molecular Mass: 681.49272
Monoisotopic Mass: 680.24499014
SMILES and InChIs

SMILES:
c1ccc(cc1)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[Ni]4)c1ccccc1)C=C5)c1ccccc1)cc3)c1ccccc1)C=C2
Canonical SMILES:
C1=CC2NC1C(c1ccccc1)c1ccc3n1[Ni]n1c(C2c2ccccc2)ccc1C(C1NC(C3c2ccccc2)C=C1)c1ccccc1
InChI:
InChI=1S/C44H38N4.Ni/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;/h1-28,33,35,38,40-45,48H;/q-2;+2
InChIKey:
IHVAFDUQVJCHDH-UHFFFAOYSA-N

Cite this record

CBID:146530 http://www.chembase.cn/molecule-146530.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-nickelahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene
IUPAC Traditional name
2,7,12,17-tetraphenyl-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
Nickel TPP
5,10,15,20-Tetraphenyl-21H,23H-porphine nickel(II)
四苯基卟啉镍
5,10,15,20-四苯基-21H,23H-卟吩镍(II)
CAS Number
14172-92-0
MDL Number
MFCD00010727
PubChem SID
24855191
162240724
PubChem CID
71311219

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
252204 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.59402716  LogD (pH = 7.4) 0.4166237 
Log P 6.595  Molar Refractivity 198.8574 cm3
Polarizability 78.32025 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 525 nm (2nd) 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
Compostion
dye content, ≥95% expand Show data source
Empirical Formula (Hill Notation)
C44H28N4Ni expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 252204 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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