iron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate

C38H30B2F8FeN10O2 — CID 139177349

IUPACiron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.O=C1c2ccccc2N[C@@H](c2ccccn2)N1/N=C/c1ccccn1.O=C1c2ccccc2N[C@@H](c2ccccn2)N1/N=C/c1ccccn1.[Fe+2]
InChIInChI=1S/2C19H15N5O.2BF4.Fe/c2*25-19-15-8-1-2-9-16(15)23-18(17-10-4-6-12-21-17)24(19)22-13-14-7-3-5-11-20-14;2*2-1(3,4)5;/h2*1-13,18,23H;;;/q;;2*-1;+2/b2*22-13+;;;/t2*18-;;;/m11.../s1
InChIKeyXLZAJCUDMMFYFG-YCVVVPFISA-N
MW888.18 g/mol
LogP8.75
Rot. Bonds6

About iron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate

iron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate (PubChem CID 139177349) has the molecular formula C38H30B2F8FeN10O2 and a molecular weight of 888.18 g/mol. Its IUPAC name is iron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate.

Molecular Properties

Compound Nameiron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate
PubChem CID139177349
Molecular FormulaC38H30B2F8FeN10O2
Molecular Weight888.18 g/mol
Exact Mass888.20
IUPAC Nameiron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.O=C1c2ccccc2N[C@@H](c2ccccn2)N1/N=C/c1ccccn1.O=C1c2ccccc2N[C@@H](c2ccccn2)N1/N=C/c1ccccn1.[Fe+2]
InChIInChI=1S/2C19H15N5O.2BF4.Fe/c2*25-19-15-8-1-2-9-16(15)23-18(17-10-4-6-12-21-17)24(19)22-13-14-7-3-5-11-20-14;2*2-1(3,4)5;/h2*1-13,18,23H;;;/q;;2*-1;+2/b2*22-13+;;;/t2*18-;;;/m11.../s1
InChIKeyXLZAJCUDMMFYFG-YCVVVPFISA-N
XLogP8.75
TPSA140.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.18
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate?
The IUPAC name of iron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate (CID 139177349) is iron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate.
What is the SMILES notation for iron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate?
The canonical SMILES for iron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.O=C1c2ccccc2N[C@@H](c2ccccn2)N1/N=C/c1ccccn1.O=C1c2ccccc2N[C@@H](c2ccccn2)N1/N=C/c1ccccn1.[Fe+2].
What is the InChIKey of iron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate?
The InChIKey is XLZAJCUDMMFYFG-YCVVVPFISA-N. The full InChI is InChI=1S/2C19H15N5O.2BF4.Fe/c2*25-19-15-8-1-2-9-16(15)23-18(17-10-4-6-12-21-17)24(19)22-13-14-7-3-5-11-20-14;2*2-1(3,4)5;/h2*1-13,18,23H;;;/q;;2*-1;+2/b2*22-13+;;;/t2*18-;;;/m11.../s1.
What are the key properties of iron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate?
iron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate has a molecular weight of 888.18 g/mol, XLogP of 8.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate is sourced from PubChem (CID 139177349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).