CID 44519779

C31H28FeN4O2+2 — CID 44519779

IUPAC—
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1cn(-c2ccccc2)nc1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C26H23N4O2.C5H5.Fe/c31-26(32)24(14-19-15-27-23-13-7-6-12-22(19)23)28-16-20-17-30(21-10-2-1-3-11-21)29-25(20)18-8-4-5-9-18;1-2-4-5-3-1;/h1-13,15,17,24,27-28H,14,16H2,(H,31,32);1-5H;/q;;+2/t24-;;/m0../s1
InChIKeyXTRCVTHPVAKMRI-ASMAMLKCSA-N
MW544.44 g/mol
LogP4.91
Rot. Bonds8

About CID 44519779

CID 44519779 (PubChem CID 44519779) has the molecular formula C31H28FeN4O2+2 and a molecular weight of 544.44 g/mol.

Molecular Properties

Compound NameCID 44519779
PubChem CID44519779
Molecular FormulaC31H28FeN4O2+2
Molecular Weight544.44 g/mol
Exact Mass544.16
IUPAC Name—
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1cn(-c2ccccc2)nc1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C26H23N4O2.C5H5.Fe/c31-26(32)24(14-19-15-27-23-13-7-6-12-22(19)23)28-16-20-17-30(21-10-2-1-3-11-21)29-25(20)18-8-4-5-9-18;1-2-4-5-3-1;/h1-13,15,17,24,27-28H,14,16H2,(H,31,32);1-5H;/q;;+2/t24-;;/m0../s1
InChIKeyXTRCVTHPVAKMRI-ASMAMLKCSA-N
XLogP4.91
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.44
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 44519779?
The IUPAC name of CID 44519779 (CID 44519779) is not available.
What is the SMILES notation for CID 44519779?
The canonical SMILES for CID 44519779 is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1cn(-c2ccccc2)nc1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 44519779?
The InChIKey is XTRCVTHPVAKMRI-ASMAMLKCSA-N. The full InChI is InChI=1S/C26H23N4O2.C5H5.Fe/c31-26(32)24(14-19-15-27-23-13-7-6-12-22(19)23)28-16-20-17-30(21-10-2-1-3-11-21)29-25(20)18-8-4-5-9-18;1-2-4-5-3-1;/h1-13,15,17,24,27-28H,14,16H2,(H,31,32);1-5H;/q;;+2/t24-;;/m0../s1.
What are the key properties of CID 44519779?
CID 44519779 has a molecular weight of 544.44 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44519779 is sourced from PubChem (CID 44519779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).