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14172-92-0 molecular structure
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(17Z)-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-nickelahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene

ChemBase ID: 112604
Molecular Formular: C44H28N4Ni
Molecular Mass: 671.41332
Monoisotopic Mass: 670.16673982
SMILES and InChIs

SMILES:
[Ni]1n2c3ccc2C(=C2C=CC(=N2)C(=c2ccc(=C(c4ccccc4)C4=NC(=C3c3ccccc3)C=C4)n12)c1ccccc1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)C1=C2C=CC(=N2)C(=c2n3[Ni]n4c1ccc4C(=C1C=CC(=N1)C(=c3cc2)c1ccccc1)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C44H28N4.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;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35?,42-37+,43-36?,43-38?,44-39?,44-40-;
InChIKey:
CXIRWLOIAQYBLZ-LTGISEOBSA-N

Cite this record

CBID:112604 http://www.chembase.cn/molecule-112604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(17Z)-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-nickelahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
IUPAC Traditional name
(17Z)-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-nickelahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
Synonyms
NICKEL meso-TETRAPHENYLPORPHINE
CAS Number
14172-92-0
PubChem SID
162097503
PubChem CID
3748741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05224841 external link Add to cart Please log in.
Data Source Data ID
PubChem 3748741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.353123  LogD (pH = 7.4) 10.354383 
Log P 10.3544  Molar Refractivity 194.2228 cm3
Polarizability 87.78124 Å3 Polar Surface Area 35.64 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:40-43-58 expand Show data source
Safety Statements
S:22-36-61 expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05224841 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

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