CID 10167731

C36H56FeP2+2 — CID 10167731

IUPAC—
SMILESC[C@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)C1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C31H51P2.C5H5.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;/h14,23-29H,2-13,15-22H2,1H3;1-5H;/q;;+2/t25-;;/m1../s1
InChIKeyYWLTYPQLBDYENR-KHZPMNTOSA-N
MW606.64 g/mol
LogP11.42
Rot. Bonds7

About CID 10167731

CID 10167731 (PubChem CID 10167731) has the molecular formula C36H56FeP2+2 and a molecular weight of 606.64 g/mol.

Molecular Properties

Compound NameCID 10167731
PubChem CID10167731
Molecular FormulaC36H56FeP2+2
Molecular Weight606.64 g/mol
Exact Mass606.32
IUPAC Name—
SMILESC[C@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)C1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C31H51P2.C5H5.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;/h14,23-29H,2-13,15-22H2,1H3;1-5H;/q;;+2/t25-;;/m1../s1
InChIKeyYWLTYPQLBDYENR-KHZPMNTOSA-N
XLogP11.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10167731?
The IUPAC name of CID 10167731 (CID 10167731) is not available.
What is the SMILES notation for CID 10167731?
The canonical SMILES for CID 10167731 is C[C@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)C1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10167731?
The InChIKey is YWLTYPQLBDYENR-KHZPMNTOSA-N. The full InChI is InChI=1S/C31H51P2.C5H5.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;/h14,23-29H,2-13,15-22H2,1H3;1-5H;/q;;+2/t25-;;/m1../s1.
What are the key properties of CID 10167731?
CID 10167731 has a molecular weight of 606.64 g/mol, XLogP of 11.42, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10167731 is sourced from PubChem (CID 10167731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).