CID 135047170

C36H36FeN2 — CID 135047170

IUPAC—
SMILESCN(C)[C@@H]([C]1[CH][CH][CH][CH]1)c1ccc2ccccc2c1.CN(C)[C@@H]([C]1[CH][CH][CH][CH]1)c1ccc2ccccc2c1.[Fe]
InChIInChI=1S/2C18H18N.Fe/c2*1-19(2)18(15-8-4-5-9-15)17-12-11-14-7-3-6-10-16(14)13-17;/h2*3-13,18H,1-2H3;/t2*18-;/m00./s1
InChIKeyAMOWCKKZNOIUDO-IJBYHFJWSA-N
MW552.54 g/mol
LogP7.69
Rot. Bonds6

About CID 135047170

CID 135047170 (PubChem CID 135047170) has the molecular formula C36H36FeN2 and a molecular weight of 552.54 g/mol.

Molecular Properties

Compound NameCID 135047170
PubChem CID135047170
Molecular FormulaC36H36FeN2
Molecular Weight552.54 g/mol
Exact Mass552.22
IUPAC Name—
SMILESCN(C)[C@@H]([C]1[CH][CH][CH][CH]1)c1ccc2ccccc2c1.CN(C)[C@@H]([C]1[CH][CH][CH][CH]1)c1ccc2ccccc2c1.[Fe]
InChIInChI=1S/2C18H18N.Fe/c2*1-19(2)18(15-8-4-5-9-15)17-12-11-14-7-3-6-10-16(14)13-17;/h2*3-13,18H,1-2H3;/t2*18-;/m00./s1
InChIKeyAMOWCKKZNOIUDO-IJBYHFJWSA-N
XLogP7.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135047170?
The IUPAC name of CID 135047170 (CID 135047170) is not available.
What is the SMILES notation for CID 135047170?
The canonical SMILES for CID 135047170 is CN(C)[C@@H]([C]1[CH][CH][CH][CH]1)c1ccc2ccccc2c1.CN(C)[C@@H]([C]1[CH][CH][CH][CH]1)c1ccc2ccccc2c1.[Fe].
What is the InChIKey of CID 135047170?
The InChIKey is AMOWCKKZNOIUDO-IJBYHFJWSA-N. The full InChI is InChI=1S/2C18H18N.Fe/c2*1-19(2)18(15-8-4-5-9-15)17-12-11-14-7-3-6-10-16(14)13-17;/h2*3-13,18H,1-2H3;/t2*18-;/m00./s1.
What are the key properties of CID 135047170?
CID 135047170 has a molecular weight of 552.54 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135047170 is sourced from PubChem (CID 135047170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).