CID 25169821

C42H49FeO2P+2 — CID 25169821

IUPAC—
SMILESC=C(CC1CCCCC1)C(OC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(=C)CC1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C37H44O2P.C5H5.Fe/c1-28(26-30-16-7-3-8-17-30)36(29(2)27-31-18-9-4-10-19-31)39-37(38)34-24-15-25-35(34)40(32-20-11-5-12-21-32)33-22-13-6-14-23-33;1-2-4-5-3-1;/h5-6,11-15,20-25,30-31,36H,1-4,7-10,16-19,26-27H2;1-5H;/q;;+2
InChIKeyHIOHPNFDKIXPIX-UHFFFAOYSA-N
MW672.67 g/mol
LogP9.84
Rot. Bonds11

About CID 25169821

CID 25169821 (PubChem CID 25169821) has the molecular formula C42H49FeO2P+2 and a molecular weight of 672.67 g/mol.

Molecular Properties

Compound NameCID 25169821
PubChem CID25169821
Molecular FormulaC42H49FeO2P+2
Molecular Weight672.67 g/mol
Exact Mass672.28
IUPAC Name—
SMILESC=C(CC1CCCCC1)C(OC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(=C)CC1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C37H44O2P.C5H5.Fe/c1-28(26-30-16-7-3-8-17-30)36(29(2)27-31-18-9-4-10-19-31)39-37(38)34-24-15-25-35(34)40(32-20-11-5-12-21-32)33-22-13-6-14-23-33;1-2-4-5-3-1;/h5-6,11-15,20-25,30-31,36H,1-4,7-10,16-19,26-27H2;1-5H;/q;;+2
InChIKeyHIOHPNFDKIXPIX-UHFFFAOYSA-N
XLogP9.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.67
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 25169821?
The IUPAC name of CID 25169821 (CID 25169821) is not available.
What is the SMILES notation for CID 25169821?
The canonical SMILES for CID 25169821 is C=C(CC1CCCCC1)C(OC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(=C)CC1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 25169821?
The InChIKey is HIOHPNFDKIXPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O2P.C5H5.Fe/c1-28(26-30-16-7-3-8-17-30)36(29(2)27-31-18-9-4-10-19-31)39-37(38)34-24-15-25-35(34)40(32-20-11-5-12-21-32)33-22-13-6-14-23-33;1-2-4-5-3-1;/h5-6,11-15,20-25,30-31,36H,1-4,7-10,16-19,26-27H2;1-5H;/q;;+2.
What are the key properties of CID 25169821?
CID 25169821 has a molecular weight of 672.67 g/mol, XLogP of 9.84, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25169821 is sourced from PubChem (CID 25169821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).