CID 16680633

C48H42Fe2N2O2P2+4 — CID 16680633

IUPAC—
SMILESO=C(NCCNC(=O)[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/2C17H14P.C14H14N2O2.2Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;17-13(11-5-1-2-6-11)15-9-10-16-14(18)12-7-3-4-8-12;;/h2*1-14H;1-8H,9-10H2,(H,15,17)(H,16,18);;/q;;;2*+2
InChIKeyWWPOMIJUKCEWTL-UHFFFAOYSA-N
MW852.51 g/mol
LogP6.99
Rot. Bonds11

About CID 16680633

CID 16680633 (PubChem CID 16680633) has the molecular formula C48H42Fe2N2O2P2+4 and a molecular weight of 852.51 g/mol.

Molecular Properties

Compound NameCID 16680633
PubChem CID16680633
Molecular FormulaC48H42Fe2N2O2P2+4
Molecular Weight852.51 g/mol
Exact Mass852.14
IUPAC Name—
SMILESO=C(NCCNC(=O)[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/2C17H14P.C14H14N2O2.2Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;17-13(11-5-1-2-6-11)15-9-10-16-14(18)12-7-3-4-8-12;;/h2*1-14H;1-8H,9-10H2,(H,15,17)(H,16,18);;/q;;;2*+2
InChIKeyWWPOMIJUKCEWTL-UHFFFAOYSA-N
XLogP6.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.51
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 16680633?
The IUPAC name of CID 16680633 (CID 16680633) is not available.
What is the SMILES notation for CID 16680633?
The canonical SMILES for CID 16680633 is O=C(NCCNC(=O)[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2].[Fe+2].
What is the InChIKey of CID 16680633?
The InChIKey is WWPOMIJUKCEWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14P.C14H14N2O2.2Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;17-13(11-5-1-2-6-11)15-9-10-16-14(18)12-7-3-4-8-12;;/h2*1-14H;1-8H,9-10H2,(H,15,17)(H,16,18);;/q;;;2*+2.
What are the key properties of CID 16680633?
CID 16680633 has a molecular weight of 852.51 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16680633 is sourced from PubChem (CID 16680633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).