CID 10908090

C28H18FeN4O8+2 — CID 10908090

IUPAC—
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C/C=C/C=C/[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C23H13N4O8.C5H5.Fe/c28-24(29)15-10-18-17(9-3-1-2-6-14-7-4-5-8-14)19-11-16(25(30)31)13-21(27(34)35)23(19)22(18)20(12-15)26(32)33;1-2-4-5-3-1;/h1-13H;1-5H;/q;;+2/b3-1+,6-2+;;
InChIKeyIBMAXTHQHBXXHJ-IMZZXFMJSA-N
MW594.32 g/mol
LogP6.27
Rot. Bonds7

About CID 10908090

CID 10908090 (PubChem CID 10908090) has the molecular formula C28H18FeN4O8+2 and a molecular weight of 594.32 g/mol.

Molecular Properties

Compound NameCID 10908090
PubChem CID10908090
Molecular FormulaC28H18FeN4O8+2
Molecular Weight594.32 g/mol
Exact Mass594.05
IUPAC Name—
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C/C=C/C=C/[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C23H13N4O8.C5H5.Fe/c28-24(29)15-10-18-17(9-3-1-2-6-14-7-4-5-8-14)19-11-16(25(30)31)13-21(27(34)35)23(19)22(18)20(12-15)26(32)33;1-2-4-5-3-1;/h1-13H;1-5H;/q;;+2/b3-1+,6-2+;;
InChIKeyIBMAXTHQHBXXHJ-IMZZXFMJSA-N
XLogP6.27
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.32
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron
CID 11985029
9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775540
9-[(4-methoxyphenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775527
1,3,7-trinitrofluoren-9-one
CID 3117442
CID 11814542
CID 11814542
1,5-bis(2,4,6-trinitrophenyl)naphthalene
CID 102507077
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
(9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene
CID 5285985
2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)methyl]furan
CID 6510728
2-(2,4,5,7-tetranitrofluoren-9-ylidene)-4,6-dihydrothieno[3,4-d][1,3]dithiole
CID 10744114
1-methylidene-2,4,5,7-tetranitrofluorene
CID 172789120
copper;2,4,7-trinitro-9H-fluorene
CID 174761143

Frequently Asked Questions

What is the IUPAC name of CID 10908090?
The IUPAC name of CID 10908090 (CID 10908090) is not available.
What is the SMILES notation for CID 10908090?
The canonical SMILES for CID 10908090 is O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C/C=C/C=C/[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10908090?
The InChIKey is IBMAXTHQHBXXHJ-IMZZXFMJSA-N. The full InChI is InChI=1S/C23H13N4O8.C5H5.Fe/c28-24(29)15-10-18-17(9-3-1-2-6-14-7-4-5-8-14)19-11-16(25(30)31)13-21(27(34)35)23(19)22(18)20(12-15)26(32)33;1-2-4-5-3-1;/h1-13H;1-5H;/q;;+2/b3-1+,6-2+;;.
What are the key properties of CID 10908090?
CID 10908090 has a molecular weight of 594.32 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10908090 is sourced from PubChem (CID 10908090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).