CID 134899685

C42H46FeN2P2 — CID 134899685

IUPAC—
SMILESC[C@@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)C.C[C@@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)C.[Fe]
InChIInChI=1S/2C21H23NP.Fe/c2*1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h2*4-17H,1-3H3;/t2*17-;/m00./s1
InChIKeyIWURKARGBJSRCD-OOZXSOIMSA-N
MW696.64 g/mol
LogP7.60
Rot. Bonds10

About CID 134899685

CID 134899685 (PubChem CID 134899685) has the molecular formula C42H46FeN2P2 and a molecular weight of 696.64 g/mol.

Molecular Properties

Compound NameCID 134899685
PubChem CID134899685
Molecular FormulaC42H46FeN2P2
Molecular Weight696.64 g/mol
Exact Mass696.25
IUPAC Name—
SMILESC[C@@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)C.C[C@@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)C.[Fe]
InChIInChI=1S/2C21H23NP.Fe/c2*1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h2*4-17H,1-3H3;/t2*17-;/m00./s1
InChIKeyIWURKARGBJSRCD-OOZXSOIMSA-N
XLogP7.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.64
LogP ≤ 57.60
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 134899685?
The IUPAC name of CID 134899685 (CID 134899685) is not available.
What is the SMILES notation for CID 134899685?
The canonical SMILES for CID 134899685 is C[C@@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)C.C[C@@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)C.[Fe].
What is the InChIKey of CID 134899685?
The InChIKey is IWURKARGBJSRCD-OOZXSOIMSA-N. The full InChI is InChI=1S/2C21H23NP.Fe/c2*1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h2*4-17H,1-3H3;/t2*17-;/m00./s1.
What are the key properties of CID 134899685?
CID 134899685 has a molecular weight of 696.64 g/mol, XLogP of 7.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134899685 is sourced from PubChem (CID 134899685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).