9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron

C24H14FeN4O8-6 — CID 11985029

IUPAC9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C19H9N4O8.C5H5.Fe/c24-20(25)11-6-14-13(5-10-3-1-2-4-10)15-7-12(21(26)27)9-17(23(30)31)19(15)18(14)16(8-11)22(28)29;1-2-4-5-3-1;/h1-9H;1-5H;/q-1;-5;
InChIKeyBWKNEBDFQIZOBN-UHFFFAOYSA-N
MW542.24 g/mol
LogP6.01
Rot. Bonds5

About 9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron

9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron (PubChem CID 11985029) has the molecular formula C24H14FeN4O8-6 and a molecular weight of 542.24 g/mol. Its IUPAC name is 9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron.

Molecular Properties

Compound Name9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron
PubChem CID11985029
Molecular FormulaC24H14FeN4O8-6
Molecular Weight542.24 g/mol
Exact Mass542.02
IUPAC Name9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C19H9N4O8.C5H5.Fe/c24-20(25)11-6-14-13(5-10-3-1-2-4-10)15-7-12(21(26)27)9-17(23(30)31)19(15)18(14)16(8-11)22(28)29;1-2-4-5-3-1;/h1-9H;1-5H;/q-1;-5;
InChIKeyBWKNEBDFQIZOBN-UHFFFAOYSA-N
XLogP6.01
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.24
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,7-dinitrofluorene;cyclopentane;iron
CID 11985031
9-[(4-methoxyphenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775527
9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775540
CID 10908090
CID 10908090
1,5-bis(2,4,6-trinitrophenyl)naphthalene
CID 102507077
2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)methyl]furan
CID 6510728
9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid
CID 3114970
(9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene
CID 5285985
1,3,7-trinitrofluoren-9-one
CID 3117442
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
benzene;2-chloro-1,3,5-trinitrobenzene
CID 160949015
(3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one
CID 89366286

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron?
The IUPAC name of 9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron (CID 11985029) is 9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron.
What is the SMILES notation for 9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron?
The canonical SMILES for 9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron is O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=C[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron?
The InChIKey is BWKNEBDFQIZOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9N4O8.C5H5.Fe/c24-20(25)11-6-14-13(5-10-3-1-2-4-10)15-7-12(21(26)27)9-17(23(30)31)19(15)18(14)16(8-11)22(28)29;1-2-4-5-3-1;/h1-9H;1-5H;/q-1;-5;.
What are the key properties of 9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron?
9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron has a molecular weight of 542.24 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron is sourced from PubChem (CID 11985029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).