CID 11814542

C34H29FeN3O11+2 — CID 11814542

IUPAC—
SMILESCOCCOCCOCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C\C#C[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C29H24N3O11.C5H5.Fe/c1-40-9-10-41-11-12-42-13-14-43-29(33)25-17-20(30(34)35)15-23-22(8-4-7-19-5-2-3-6-19)24-16-21(31(36)37)18-26(32(38)39)28(24)27(23)25;1-2-4-5-3-1;/h2-3,5-6,8,15-18H,9-14H2,1H3;1-5H;/q;;+2/b22-8-;;
InChIKeyVOTRSSCCSSUFNJ-VHWAHFDZSA-N
MW711.46 g/mol
LogP5.09
Rot. Bonds13

About CID 11814542

CID 11814542 (PubChem CID 11814542) has the molecular formula C34H29FeN3O11+2 and a molecular weight of 711.46 g/mol.

Molecular Properties

Compound NameCID 11814542
PubChem CID11814542
Molecular FormulaC34H29FeN3O11+2
Molecular Weight711.46 g/mol
Exact Mass711.11
IUPAC Name—
SMILESCOCCOCCOCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C\C#C[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C29H24N3O11.C5H5.Fe/c1-40-9-10-41-11-12-42-13-14-43-29(33)25-17-20(30(34)35)15-23-22(8-4-7-19-5-2-3-6-19)24-16-21(31(36)37)18-26(32(38)39)28(24)27(23)25;1-2-4-5-3-1;/h2-3,5-6,8,15-18H,9-14H2,1H3;1-5H;/q;;+2/b22-8-;;
InChIKeyVOTRSSCCSSUFNJ-VHWAHFDZSA-N
XLogP5.09
TPSA183.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze CID 11814542 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate
CID 2802144
9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid
CID 3114970
2-(2-methoxyethoxy)ethyl 2-amino-5-iodobenzoate
CID 112548868
2-methoxyethyl 2,5-difluoro-3-nitrobenzoate
CID 107123604
(4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate
CID 101368303
cyanomethyl 2-amino-3,5-dinitrobenzoate
CID 89332932
2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate
CID 103298260
N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide
CID 2775574
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2,5-dichlorobenzoate
CID 101066319
9-[(4-methoxyphenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775527
2-propoxyethyl 4,5-difluoro-2-nitrobenzoate
CID 63840610
methyl (9E)-2,5,7-trinitro-9-(5-phenyldithiol-3-ylidene)fluorene-4-carboxylate
CID 6050404

Frequently Asked Questions

What is the IUPAC name of CID 11814542?
The IUPAC name of CID 11814542 (CID 11814542) is not available.
What is the SMILES notation for CID 11814542?
The canonical SMILES for CID 11814542 is COCCOCCOCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=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 11814542?
The InChIKey is VOTRSSCCSSUFNJ-VHWAHFDZSA-N. The full InChI is InChI=1S/C29H24N3O11.C5H5.Fe/c1-40-9-10-41-11-12-42-13-14-43-29(33)25-17-20(30(34)35)15-23-22(8-4-7-19-5-2-3-6-19)24-16-21(31(36)37)18-26(32(38)39)28(24)27(23)25;1-2-4-5-3-1;/h2-3,5-6,8,15-18H,9-14H2,1H3;1-5H;/q;;+2/b22-8-;;.
What are the key properties of CID 11814542?
CID 11814542 has a molecular weight of 711.46 g/mol, XLogP of 5.09, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11814542 is sourced from PubChem (CID 11814542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).