1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

C56H52N4O6Zn — CID 139085855

IUPAC1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
SMILESC1COCCOCCOCCOCCOCCO1.[Zn].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
InChIInChI=1S/C44H28N4.C12H24O6.Zn/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;1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;/h1-28H;1-12H2;
InChIKeyHLWIWNARHGYMFA-UHFFFAOYSA-N
MW942.44 g/mol
LogP8.00
Rot. Bonds4

About 1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (PubChem CID 139085855) has the molecular formula C56H52N4O6Zn and a molecular weight of 942.44 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.

Molecular Properties

Compound Name1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
PubChem CID139085855
Molecular FormulaC56H52N4O6Zn
Molecular Weight942.44 g/mol
Exact Mass940.32
IUPAC Name1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
SMILESC1COCCOCCOCCOCCOCCO1.[Zn].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
InChIInChI=1S/C44H28N4.C12H24O6.Zn/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;1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;/h1-28H;1-12H2;
InChIKeyHLWIWNARHGYMFA-UHFFFAOYSA-N
XLogP8.00
TPSA111.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.44
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc with MolForge

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Related Compounds

Cobalt;2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
CID 139142125
Aqua(5,10,15,20-tetraphenylporphyrinato-kappa^4^N)manganese(III) trifluoromethanesulfonate
CID 168326422
Copper;5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
CID 139040016
Vanadyl mesopentafluorophenylporphyrine
CID 139056325
[tetrakis(4-iodophenyl)porphyrinato]zinc(II)
CID 139060176
Bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;ZINC
CID 139066839
[Fe(TTP)(THF)~2~]
CID 139067780
(dimethylformamide)(tetraphenylporphyrinato)zinc(II)
CID 139068876
(Dimethylacetamide)(tetraphenylporphyrinato)zinc(II)
CID 139070307
(2,3,5,10,12,13,15,20-Octaaphenylporphinato)copper(II) 1,1,2,2-tetrachloroethane solvate
CID 139074335
(Nitrato-kappaO)oxido(tetraphenylporphyrinato-kappa^4^N)molybdenum(V) benzene solvate
CID 139075358
meso-[5,10,15,20-Tetrakis(4-cyanophenyl)porphyrinato]zinc
CID 139080870

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
The IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (CID 139085855) is 1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.
What is the SMILES notation for 1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
The canonical SMILES for 1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is C1COCCOCCOCCOCCOCCO1.[Zn].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.
What is the InChIKey of 1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
The InChIKey is HLWIWNARHGYMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4.C12H24O6.Zn/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;1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;/h1-28H;1-12H2;.
What are the key properties of 1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc has a molecular weight of 942.44 g/mol, XLogP of 8.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexaoxacyclooctadecane;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is sourced from PubChem (CID 139085855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).