CID 11593100

C52H74FeN2P2+2 — CID 11593100

IUPAC—
SMILESCN(C)[C@@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)c1ccccc1.CN(C)[C@@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)c1ccccc1.[Fe+2]
InChIInChI=1S/2C26H37NP.Fe/c2*1-27(2)26(21-13-6-3-7-14-21)24-19-12-20-25(24)28(22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h2*3,6-7,12-14,19-20,22-23,26H,4-5,8-11,15-18H2,1-2H3;/q;;+2/t2*26-;/m11./s1
InChIKeyWYLNJTPYJPKZRA-PMIUFOJNSA-N
MW844.97 g/mol
LogP14.34
Rot. Bonds12

About CID 11593100

CID 11593100 (PubChem CID 11593100) has the molecular formula C52H74FeN2P2+2 and a molecular weight of 844.97 g/mol.

Molecular Properties

Compound NameCID 11593100
PubChem CID11593100
Molecular FormulaC52H74FeN2P2+2
Molecular Weight844.97 g/mol
Exact Mass844.47
IUPAC Name—
SMILESCN(C)[C@@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)c1ccccc1.CN(C)[C@@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)c1ccccc1.[Fe+2]
InChIInChI=1S/2C26H37NP.Fe/c2*1-27(2)26(21-13-6-3-7-14-21)24-19-12-20-25(24)28(22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h2*3,6-7,12-14,19-20,22-23,26H,4-5,8-11,15-18H2,1-2H3;/q;;+2/t2*26-;/m11./s1
InChIKeyWYLNJTPYJPKZRA-PMIUFOJNSA-N
XLogP14.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.97
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 11593100?
The IUPAC name of CID 11593100 (CID 11593100) is not available.
What is the SMILES notation for CID 11593100?
The canonical SMILES for CID 11593100 is CN(C)[C@@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)c1ccccc1.CN(C)[C@@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)c1ccccc1.[Fe+2].
What is the InChIKey of CID 11593100?
The InChIKey is WYLNJTPYJPKZRA-PMIUFOJNSA-N. The full InChI is InChI=1S/2C26H37NP.Fe/c2*1-27(2)26(21-13-6-3-7-14-21)24-19-12-20-25(24)28(22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h2*3,6-7,12-14,19-20,22-23,26H,4-5,8-11,15-18H2,1-2H3;/q;;+2/t2*26-;/m11./s1.
What are the key properties of CID 11593100?
CID 11593100 has a molecular weight of 844.97 g/mol, XLogP of 14.34, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11593100 is sourced from PubChem (CID 11593100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).