CID 139260336

C30H20FeN4 — CID 139260336

IUPAC—
SMILESCn1c(-c2ccc(C#CC3=C[CH-]C(=C4C=CC=C4)C=C3)cc2)nc(C#N)c1C#N.[CH]1[CH][CH-]C=C1.[Fe+2]
InChIInChI=1S/C25H15N4.C5H5.Fe/c1-29-24(17-27)23(16-26)28-25(29)22-14-10-19(11-15-22)7-6-18-8-12-21(13-9-18)20-4-2-3-5-20;1-2-4-5-3-1;/h2-5,8-15H,1H3;1-5H;/q2*-1;+2
InChIKeyOTMLHCJAMIFOFQ-UHFFFAOYSA-N
MW492.36 g/mol
LogP5.47
Rot. Bonds1

About CID 139260336

CID 139260336 (PubChem CID 139260336) has the molecular formula C30H20FeN4 and a molecular weight of 492.36 g/mol.

Molecular Properties

Compound NameCID 139260336
PubChem CID139260336
Molecular FormulaC30H20FeN4
Molecular Weight492.36 g/mol
Exact Mass492.10
IUPAC Name—
SMILESCn1c(-c2ccc(C#CC3=C[CH-]C(=C4C=CC=C4)C=C3)cc2)nc(C#N)c1C#N.[CH]1[CH][CH-]C=C1.[Fe+2]
InChIInChI=1S/C25H15N4.C5H5.Fe/c1-29-24(17-27)23(16-26)28-25(29)22-14-10-19(11-15-22)7-6-18-8-12-21(13-9-18)20-4-2-3-5-20;1-2-4-5-3-1;/h2-5,8-15H,1H3;1-5H;/q2*-1;+2
InChIKeyOTMLHCJAMIFOFQ-UHFFFAOYSA-N
XLogP5.47
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.36
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139260336?
The IUPAC name of CID 139260336 (CID 139260336) is not available.
What is the SMILES notation for CID 139260336?
The canonical SMILES for CID 139260336 is Cn1c(-c2ccc(C#CC3=C[CH-]C(=C4C=CC=C4)C=C3)cc2)nc(C#N)c1C#N.[CH]1[CH][CH-]C=C1.[Fe+2].
What is the InChIKey of CID 139260336?
The InChIKey is OTMLHCJAMIFOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N4.C5H5.Fe/c1-29-24(17-27)23(16-26)28-25(29)22-14-10-19(11-15-22)7-6-18-8-12-21(13-9-18)20-4-2-3-5-20;1-2-4-5-3-1;/h2-5,8-15H,1H3;1-5H;/q2*-1;+2.
What are the key properties of CID 139260336?
CID 139260336 has a molecular weight of 492.36 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139260336 is sourced from PubChem (CID 139260336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).