zinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate

C42H34N6O3Zn — CID 139140409

IUPACzinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate
SMILESCCOCC.O=C1/C(=N/[N-]c2ccccn2)c2ccccc2-c2ccccc21.[O-]c1c(/N=N\c2ccccn2)c2ccccc2c2ccccc12.[Zn+2]
InChIInChI=1S/2C19H13N3O.C4H10O.Zn/c2*23-19-16-10-4-2-8-14(16)13-7-1-3-9-15(13)18(19)22-21-17-11-5-6-12-20-17;1-3-5-4-2;/h1-12H,(H,20,21,23);1-12,23H;3-4H2,1-2H3;/q;;;+2/p-2/b;22-21-;;
InChIKeyRSUFLTDHAOLGOK-HOAIVZDUSA-L
MW736.16 g/mol
LogP10.27
Rot. Bonds6

About zinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate

zinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate (PubChem CID 139140409) has the molecular formula C42H34N6O3Zn and a molecular weight of 736.16 g/mol. Its IUPAC name is zinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate.

Molecular Properties

Compound Namezinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate
PubChem CID139140409
Molecular FormulaC42H34N6O3Zn
Molecular Weight736.16 g/mol
Exact Mass734.20
IUPAC Namezinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate
SMILESCCOCC.O=C1/C(=N/[N-]c2ccccn2)c2ccccc2-c2ccccc21.[O-]c1c(/N=N\c2ccccn2)c2ccccc2c2ccccc12.[Zn+2]
InChIInChI=1S/2C19H13N3O.C4H10O.Zn/c2*23-19-16-10-4-2-8-14(16)13-7-1-3-9-15(13)18(19)22-21-17-11-5-6-12-20-17;1-3-5-4-2;/h1-12H,(H,20,21,23);1-12,23H;3-4H2,1-2H3;/q;;;+2/p-2/b;22-21-;;
InChIKeyRSUFLTDHAOLGOK-HOAIVZDUSA-L
XLogP10.27
TPSA126.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.16
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Manganese(2+);bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)
CID 139140410
Nickel(2+);oxolane;bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)
CID 139140411
Cobalt(2+);bis(10-(pyridin-2-yldiazenyl)phenanthren-9-olate)
CID 168339004
chloroform;iron(2+);(9E)-9-pyridin-2-ylazanidyliminophenalen-1-olate;9-(pyridin-2-yldiazenyl)phenalen-1-one
CID 168342726

Frequently Asked Questions

What is the IUPAC name of zinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate?
The IUPAC name of zinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate (CID 139140409) is zinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate.
What is the SMILES notation for zinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate?
The canonical SMILES for zinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate is CCOCC.O=C1/C(=N/[N-]c2ccccn2)c2ccccc2-c2ccccc21.[O-]c1c(/N=N\c2ccccn2)c2ccccc2c2ccccc12.[Zn+2].
What is the InChIKey of zinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate?
The InChIKey is RSUFLTDHAOLGOK-HOAIVZDUSA-L. The full InChI is InChI=1S/2C19H13N3O.C4H10O.Zn/c2*23-19-16-10-4-2-8-14(16)13-7-1-3-9-15(13)18(19)22-21-17-11-5-6-12-20-17;1-3-5-4-2;/h1-12H,(H,20,21,23);1-12,23H;3-4H2,1-2H3;/q;;;+2/p-2/b;22-21-;;.
What are the key properties of zinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate?
zinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate has a molecular weight of 736.16 g/mol, XLogP of 10.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;ethoxyethane;[(E)-(10-oxophenanthren-9-ylidene)amino]-pyridin-2-ylazanide;10-(pyridin-2-yldiazenyl)phenanthren-9-olate is sourced from PubChem (CID 139140409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).