CID 10816440

C26H25FeIN2+2 — CID 10816440

IUPAC—
SMILESCc1ccc(-c2n(C[C]3[CH][CH][CH][CH]3)c3ccccc3[n+]2C)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[I-]
InChIInChI=1S/C21H20N2.C5H5.Fe.HI/c1-16-11-13-18(14-12-16)21-22(2)19-9-5-6-10-20(19)23(21)15-17-7-3-4-8-17;1-2-4-5-3-1;;/h3-14H,15H2,1-2H3;1-5H;;1H/q+1;;+2;/p-1
InChIKeyZZXAVLINFIFSEH-UHFFFAOYSA-M
MW548.25 g/mol
LogP1.87
Rot. Bonds3

About CID 10816440

CID 10816440 (PubChem CID 10816440) has the molecular formula C26H25FeIN2+2 and a molecular weight of 548.25 g/mol.

Molecular Properties

Compound NameCID 10816440
PubChem CID10816440
Molecular FormulaC26H25FeIN2+2
Molecular Weight548.25 g/mol
Exact Mass548.04
IUPAC Name—
SMILESCc1ccc(-c2n(C[C]3[CH][CH][CH][CH]3)c3ccccc3[n+]2C)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[I-]
InChIInChI=1S/C21H20N2.C5H5.Fe.HI/c1-16-11-13-18(14-12-16)21-22(2)19-9-5-6-10-20(19)23(21)15-17-7-3-4-8-17;1-2-4-5-3-1;;/h3-14H,15H2,1-2H3;1-5H;;1H/q+1;;+2;/p-1
InChIKeyZZXAVLINFIFSEH-UHFFFAOYSA-M
XLogP1.87
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 10816440?
The IUPAC name of CID 10816440 (CID 10816440) is not available.
What is the SMILES notation for CID 10816440?
The canonical SMILES for CID 10816440 is Cc1ccc(-c2n(C[C]3[CH][CH][CH][CH]3)c3ccccc3[n+]2C)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[I-].
What is the InChIKey of CID 10816440?
The InChIKey is ZZXAVLINFIFSEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N2.C5H5.Fe.HI/c1-16-11-13-18(14-12-16)21-22(2)19-9-5-6-10-20(19)23(21)15-17-7-3-4-8-17;1-2-4-5-3-1;;/h3-14H,15H2,1-2H3;1-5H;;1H/q+1;;+2;/p-1.
What are the key properties of CID 10816440?
CID 10816440 has a molecular weight of 548.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10816440 is sourced from PubChem (CID 10816440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).