CID 134899669

C29H32FeNOP — CID 134899669

IUPAC—
SMILESCC(C)N(C(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(C)C.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C24H27NOP.C5H5.Fe/c1-18(2)25(19(3)4)24(26)22-16-11-17-23(22)27(20-12-7-5-8-13-20)21-14-9-6-10-15-21;1-2-4-5-3-1;/h5-19H,1-4H3;1-5H;
InChIKeyAERBEHBXFVJUCR-UHFFFAOYSA-N
MW497.40 g/mol
LogP5.52
Rot. Bonds6

About CID 134899669

CID 134899669 (PubChem CID 134899669) has the molecular formula C29H32FeNOP and a molecular weight of 497.40 g/mol.

Molecular Properties

Compound NameCID 134899669
PubChem CID134899669
Molecular FormulaC29H32FeNOP
Molecular Weight497.40 g/mol
Exact Mass497.16
IUPAC Name—
SMILESCC(C)N(C(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(C)C.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C24H27NOP.C5H5.Fe/c1-18(2)25(19(3)4)24(26)22-16-11-17-23(22)27(20-12-7-5-8-13-20)21-14-9-6-10-15-21;1-2-4-5-3-1;/h5-19H,1-4H3;1-5H;
InChIKeyAERBEHBXFVJUCR-UHFFFAOYSA-N
XLogP5.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 134899669?
The IUPAC name of CID 134899669 (CID 134899669) is not available.
What is the SMILES notation for CID 134899669?
The canonical SMILES for CID 134899669 is CC(C)N(C(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(C)C.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134899669?
The InChIKey is AERBEHBXFVJUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NOP.C5H5.Fe/c1-18(2)25(19(3)4)24(26)22-16-11-17-23(22)27(20-12-7-5-8-13-20)21-14-9-6-10-15-21;1-2-4-5-3-1;/h5-19H,1-4H3;1-5H;.
What are the key properties of CID 134899669?
CID 134899669 has a molecular weight of 497.40 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134899669 is sourced from PubChem (CID 134899669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).