CID 11040480

C42H36FeO8P2Re2+2 — CID 11040480

IUPAC—
SMILESCO.CO.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2].[Re].[Re]
InChIInChI=1S/2C17H14P.2CH4O.6CO.Fe.2Re/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;8*1-2;;;/h2*1-14H;2*2H,1H3;;;;;;;;;/q;;;;;;;;;;+2;;
InChIKeyKCDABAGNYBWRIQ-UHFFFAOYSA-N
MW1158.95 g/mol
LogP5.95
Rot. Bonds6

About CID 11040480

CID 11040480 (PubChem CID 11040480) has the molecular formula C42H36FeO8P2Re2+2 and a molecular weight of 1158.95 g/mol.

Molecular Properties

Compound NameCID 11040480
PubChem CID11040480
Molecular FormulaC42H36FeO8P2Re2+2
Molecular Weight1158.95 g/mol
Exact Mass1160.03
IUPAC Name—
SMILESCO.CO.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2].[Re].[Re]
InChIInChI=1S/2C17H14P.2CH4O.6CO.Fe.2Re/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;8*1-2;;;/h2*1-14H;2*2H,1H3;;;;;;;;;/q;;;;;;;;;;+2;;
InChIKeyKCDABAGNYBWRIQ-UHFFFAOYSA-N
XLogP5.95
TPSA159.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.95
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 11040480?
The IUPAC name of CID 11040480 (CID 11040480) is not available.
What is the SMILES notation for CID 11040480?
The canonical SMILES for CID 11040480 is CO.CO.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2].[Re].[Re].
What is the InChIKey of CID 11040480?
The InChIKey is KCDABAGNYBWRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14P.2CH4O.6CO.Fe.2Re/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;8*1-2;;;/h2*1-14H;2*2H,1H3;;;;;;;;;/q;;;;;;;;;;+2;;.
What are the key properties of CID 11040480?
CID 11040480 has a molecular weight of 1158.95 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11040480 is sourced from PubChem (CID 11040480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).