CID 135047252

C28H29FeO3P — CID 135047252

IUPAC—
SMILESCOC[C@@H]1CCO[C@H]([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)O1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C23H24O3P.C5H5.Fe/c1-24-17-18-15-16-25-23(26-18)21-13-8-14-22(21)27(19-9-4-2-5-10-19)20-11-6-3-7-12-20;1-2-4-5-3-1;/h2-14,18,23H,15-17H2,1H3;1-5H;/t18-,23-;;/m0../s1
InChIKeyZHGHYXFZKHFRLB-IOGPUEAOSA-N
MW500.36 g/mol
LogP4.65
Rot. Bonds6

About CID 135047252

CID 135047252 (PubChem CID 135047252) has the molecular formula C28H29FeO3P and a molecular weight of 500.36 g/mol.

Molecular Properties

Compound NameCID 135047252
PubChem CID135047252
Molecular FormulaC28H29FeO3P
Molecular Weight500.36 g/mol
Exact Mass500.12
IUPAC Name—
SMILESCOC[C@@H]1CCO[C@H]([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)O1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C23H24O3P.C5H5.Fe/c1-24-17-18-15-16-25-23(26-18)21-13-8-14-22(21)27(19-9-4-2-5-10-19)20-11-6-3-7-12-20;1-2-4-5-3-1;/h2-14,18,23H,15-17H2,1H3;1-5H;/t18-,23-;;/m0../s1
InChIKeyZHGHYXFZKHFRLB-IOGPUEAOSA-N
XLogP4.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 10619380
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(4S)-2-cyclopenta-1,3-dien-1-yl-4-(methoxymethyl)-1,3-dioxane
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CID 71466852
CID 71466852
CID 10974275
CID 10974275
4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane
CID 163610147
CID 11752614
CID 11752614
CID 10746218
CID 10746218
[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium
CID 91349043
[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
CID 16688961
(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane
CID 11475618
CID 134899588
CID 134899588
N-methyl-1-(2-phenyl-1,3-dioxan-4-yl)methanamine
CID 58287035

Frequently Asked Questions

What is the IUPAC name of CID 135047252?
The IUPAC name of CID 135047252 (CID 135047252) is not available.
What is the SMILES notation for CID 135047252?
The canonical SMILES for CID 135047252 is COC[C@@H]1CCO[C@H]([C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)O1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 135047252?
The InChIKey is ZHGHYXFZKHFRLB-IOGPUEAOSA-N. The full InChI is InChI=1S/C23H24O3P.C5H5.Fe/c1-24-17-18-15-16-25-23(26-18)21-13-8-14-22(21)27(19-9-4-2-5-10-19)20-11-6-3-7-12-20;1-2-4-5-3-1;/h2-14,18,23H,15-17H2,1H3;1-5H;/t18-,23-;;/m0../s1.
What are the key properties of CID 135047252?
CID 135047252 has a molecular weight of 500.36 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135047252 is sourced from PubChem (CID 135047252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).