CID 25169823

C43H51FeO3P+2 — CID 25169823

IUPAC—
SMILESO=C(O[C@H]1/C(=C/C2CCCCC2)C[C@@H](O)C[C@@H]1CC1CCCCC1)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C38H46O3P.C5H5.Fe/c39-32-26-30(24-28-14-5-1-6-15-28)37(31(27-32)25-29-16-7-2-8-17-29)41-38(40)35-22-13-23-36(35)42(33-18-9-3-10-19-33)34-20-11-4-12-21-34;1-2-4-5-3-1;/h3-4,9-13,18-24,28-29,31-32,37,39H,1-2,5-8,14-17,25-27H2;1-5H;/q;;+2/b30-24+;;/t31-,32+,37-;;/m0../s1
InChIKeySJXJAJDDTASQJD-HPBZBCETSA-N
MW702.70 g/mol
LogP9.03
Rot. Bonds8

About CID 25169823

CID 25169823 (PubChem CID 25169823) has the molecular formula C43H51FeO3P+2 and a molecular weight of 702.70 g/mol.

Molecular Properties

Compound NameCID 25169823
PubChem CID25169823
Molecular FormulaC43H51FeO3P+2
Molecular Weight702.70 g/mol
Exact Mass702.29
IUPAC Name—
SMILESO=C(O[C@H]1/C(=C/C2CCCCC2)C[C@@H](O)C[C@@H]1CC1CCCCC1)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C38H46O3P.C5H5.Fe/c39-32-26-30(24-28-14-5-1-6-15-28)37(31(27-32)25-29-16-7-2-8-17-29)41-38(40)35-22-13-23-36(35)42(33-18-9-3-10-19-33)34-20-11-4-12-21-34;1-2-4-5-3-1;/h3-4,9-13,18-24,28-29,31-32,37,39H,1-2,5-8,14-17,25-27H2;1-5H;/q;;+2/b30-24+;;/t31-,32+,37-;;/m0../s1
InChIKeySJXJAJDDTASQJD-HPBZBCETSA-N
XLogP9.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.70
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze CID 25169823 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

CID 25169821
CID 25169821
CID 25169822
CID 25169822
CID 25169824
CID 25169824

Frequently Asked Questions

What is the IUPAC name of CID 25169823?
The IUPAC name of CID 25169823 (CID 25169823) is not available.
What is the SMILES notation for CID 25169823?
The canonical SMILES for CID 25169823 is O=C(O[C@H]1/C(=C/C2CCCCC2)C[C@@H](O)C[C@@H]1CC1CCCCC1)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 25169823?
The InChIKey is SJXJAJDDTASQJD-HPBZBCETSA-N. The full InChI is InChI=1S/C38H46O3P.C5H5.Fe/c39-32-26-30(24-28-14-5-1-6-15-28)37(31(27-32)25-29-16-7-2-8-17-29)41-38(40)35-22-13-23-36(35)42(33-18-9-3-10-19-33)34-20-11-4-12-21-34;1-2-4-5-3-1;/h3-4,9-13,18-24,28-29,31-32,37,39H,1-2,5-8,14-17,25-27H2;1-5H;/q;;+2/b30-24+;;/t31-,32+,37-;;/m0../s1.
What are the key properties of CID 25169823?
CID 25169823 has a molecular weight of 702.70 g/mol, XLogP of 9.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25169823 is sourced from PubChem (CID 25169823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).