CID 71623700

C35H25F6FeN2P+ — CID 71623700

IUPAC—
SMILESF[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][C](n2c3ccccc3c3ccccc32)[CH][CH][C]1n1c2ccccc2c2ccccc21.[Fe+2]
InChIInChI=1S/C30H20N2.C5H5.F6P.Fe/c1-5-13-27-23(9-1)24-10-2-6-14-28(24)31(27)21-17-19-22(20-18-21)32-29-15-7-3-11-25(29)26-12-4-8-16-30(26)32;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1-20H;1-5H;;/q;;-1;+2
InChIKeyASRAUSZNCMYGFG-UHFFFAOYSA-N
MW674.41 g/mol
LogP11.59
Rot. Bonds2

About CID 71623700

CID 71623700 (PubChem CID 71623700) has the molecular formula C35H25F6FeN2P+ and a molecular weight of 674.41 g/mol.

Molecular Properties

Compound NameCID 71623700
PubChem CID71623700
Molecular FormulaC35H25F6FeN2P+
Molecular Weight674.41 g/mol
Exact Mass674.10
IUPAC Name—
SMILESF[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][C](n2c3ccccc3c3ccccc32)[CH][CH][C]1n1c2ccccc2c2ccccc21.[Fe+2]
InChIInChI=1S/C30H20N2.C5H5.F6P.Fe/c1-5-13-27-23(9-1)24-10-2-6-14-28(24)31(27)21-17-19-22(20-18-21)32-29-15-7-3-11-25(29)26-12-4-8-16-30(26)32;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1-20H;1-5H;;/q;;-1;+2
InChIKeyASRAUSZNCMYGFG-UHFFFAOYSA-N
XLogP11.59
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.41
LogP ≤ 511.59
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 71623700?
The IUPAC name of CID 71623700 (CID 71623700) is not available.
What is the SMILES notation for CID 71623700?
The canonical SMILES for CID 71623700 is F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][C](n2c3ccccc3c3ccccc32)[CH][CH][C]1n1c2ccccc2c2ccccc21.[Fe+2].
What is the InChIKey of CID 71623700?
The InChIKey is ASRAUSZNCMYGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2.C5H5.F6P.Fe/c1-5-13-27-23(9-1)24-10-2-6-14-28(24)31(27)21-17-19-22(20-18-21)32-29-15-7-3-11-25(29)26-12-4-8-16-30(26)32;1-2-4-5-3-1;1-7(2,3,4,5)6;/h1-20H;1-5H;;/q;;-1;+2.
What are the key properties of CID 71623700?
CID 71623700 has a molecular weight of 674.41 g/mol, XLogP of 11.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71623700 is sourced from PubChem (CID 71623700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).