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17632-18-7 molecular structure
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4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-zincahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene

ChemBase ID: 150321
Molecular Formular: C36H54N4Zn
Molecular Mass: 608.22076
Monoisotopic Mass: 606.36398975
SMILES and InChIs

SMILES:
CCc1c(c2n3c1CC1NC(Cc4n(c(c(c4CC)CC)CC4NC(C2)C(=C4CC)CC)[Zn]3)C(=C1CC)CC)CC
Canonical SMILES:
CCC1=C(CC)C2NC1Cc1c(CC)c(c3n1[Zn]n1c(C2)c(CC)c(c1CC1NC(C3)C(=C1CC)CC)CC)CC
InChI:
InChI=1S/C36H54N4.Zn/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:
QEZGLDANPWNBFF-UHFFFAOYSA-N

Cite this record

CBID:150321 http://www.chembase.cn/molecule-150321.html

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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-zincahexacyclo[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-zincahexacyclo[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 zinc(II)
2,3,7,8,12,13,17,18-八乙基-21H,23H-卟啉锌
CAS Number
17632-18-7
MDL Number
MFCD00012156
PubChem SID
162244482
24855642
PubChem CID
71311461

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
258423 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311461 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 69.18071 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 400 nm expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C36H44N4Zn expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 258423 external link
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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