CID 91844908

C36H44FeP2 — CID 91844908

IUPAC—
SMILESCC([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C31H39P2.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;/h4-5,10-14,19-27H,2-3,6-9,15-18H2,1H3;1-5H;
InChIKeyHGTBZFMPHBAUCQ-UHFFFAOYSA-N
MW594.54 g/mol
LogP9.41
Rot. Bonds7

About CID 91844908

CID 91844908 (PubChem CID 91844908) has the molecular formula C36H44FeP2 and a molecular weight of 594.54 g/mol.

Molecular Properties

Compound NameCID 91844908
PubChem CID91844908
Molecular FormulaC36H44FeP2
Molecular Weight594.54 g/mol
Exact Mass594.23
IUPAC Name—
SMILESCC([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C31H39P2.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;/h4-5,10-14,19-27H,2-3,6-9,15-18H2,1H3;1-5H;
InChIKeyHGTBZFMPHBAUCQ-UHFFFAOYSA-N
XLogP9.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.54
LogP ≤ 59.41
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 91844908?
The IUPAC name of CID 91844908 (CID 91844908) is not available.
What is the SMILES notation for CID 91844908?
The canonical SMILES for CID 91844908 is CC([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 91844908?
The InChIKey is HGTBZFMPHBAUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39P2.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;/h4-5,10-14,19-27H,2-3,6-9,15-18H2,1H3;1-5H;.
What are the key properties of CID 91844908?
CID 91844908 has a molecular weight of 594.54 g/mol, XLogP of 9.41, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91844908 is sourced from PubChem (CID 91844908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).