bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol)

C30H28F2N10O16 — CID 139092456

IUPACbis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol)
SMILESCc1nc(F)c2c([n+]1[O-])CCCC2.Cc1nc(F)c2c([n+]1[O-])CCCC2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/2C9H11FN2O.2C6H3N3O7/c2*1-6-11-9(10)7-4-2-3-5-8(7)12(6)13;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2*2-5H2,1H3;2*1-2,10H
InChIKeyFNPKXUUFGMTIOM-UHFFFAOYSA-N
MW822.60 g/mol
LogP4.32
Rot. Bonds6

About bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol)

bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol) (PubChem CID 139092456) has the molecular formula C30H28F2N10O16 and a molecular weight of 822.60 g/mol. Its IUPAC name is bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol).

Molecular Properties

Compound Namebis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol)
PubChem CID139092456
Molecular FormulaC30H28F2N10O16
Molecular Weight822.60 g/mol
Exact Mass822.17
IUPAC Namebis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol)
SMILESCc1nc(F)c2c([n+]1[O-])CCCC2.Cc1nc(F)c2c([n+]1[O-])CCCC2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/2C9H11FN2O.2C6H3N3O7/c2*1-6-11-9(10)7-4-2-3-5-8(7)12(6)13;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2*2-5H2,1H3;2*1-2,10H
InChIKeyFNPKXUUFGMTIOM-UHFFFAOYSA-N
XLogP4.32
TPSA378.96 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.60
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol)?
The IUPAC name of bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol) (CID 139092456) is bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol).
What is the SMILES notation for bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol)?
The canonical SMILES for bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol) is Cc1nc(F)c2c([n+]1[O-])CCCC2.Cc1nc(F)c2c([n+]1[O-])CCCC2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol)?
The InChIKey is FNPKXUUFGMTIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11FN2O.2C6H3N3O7/c2*1-6-11-9(10)7-4-2-3-5-8(7)12(6)13;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2*2-5H2,1H3;2*1-2,10H.
What are the key properties of bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol)?
bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol) has a molecular weight of 822.60 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluoro-2-methyl-1-oxido-5,6,7,8-tetrahydroquinazolin-1-ium);bis(2,4,6-trinitrophenol) is sourced from PubChem (CID 139092456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).