3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate

C46H30F12N2O6P2 — CID 85212404

IUPAC3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate
SMILESCn1c2cccccc-2c([C+](c2cccc([C+](c3c4cccccc-4oc3=O)c3c4cccccc-4oc3=O)c2)c2c3cccccc-3n(C)c2=O)c1=O.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C46H30N2O6.2F6P/c1-47-33-22-11-3-7-18-29(33)39(43(47)49)37(40-30-19-8-4-12-23-34(30)48(2)44(40)50)27-16-15-17-28(26-27)38(41-31-20-9-5-13-24-35(31)53-45(41)51)42-32-21-10-6-14-25-36(32)54-46(42)52;2*1-7(2,3,4,5)6/h3-26H,1-2H3;;/q+2;2*-1
InChIKeyVHSKCJFFZLFATO-UHFFFAOYSA-N
MW996.68 g/mol
LogP14.21
Rot. Bonds6

About 3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate

3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate (PubChem CID 85212404) has the molecular formula C46H30F12N2O6P2 and a molecular weight of 996.68 g/mol. Its IUPAC name is 3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate.

Molecular Properties

Compound Name3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate
PubChem CID85212404
Molecular FormulaC46H30F12N2O6P2
Molecular Weight996.68 g/mol
Exact Mass996.14
IUPAC Name3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate
SMILESCn1c2cccccc-2c([C+](c2cccc([C+](c3c4cccccc-4oc3=O)c3c4cccccc-4oc3=O)c2)c2c3cccccc-3n(C)c2=O)c1=O.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C46H30N2O6.2F6P/c1-47-33-22-11-3-7-18-29(33)39(43(47)49)37(40-30-19-8-4-12-23-34(30)48(2)44(40)50)27-16-15-17-28(26-27)38(41-31-20-9-5-13-24-35(31)53-45(41)51)42-32-21-10-6-14-25-36(32)54-46(42)52;2*1-7(2,3,4,5)6/h3-26H,1-2H3;;/q+2;2*-1
InChIKeyVHSKCJFFZLFATO-UHFFFAOYSA-N
XLogP14.21
TPSA104.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.68
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxocyclohepta[b]furan-3-yl)cyclohepta[b]furan-2-one
CID 102393739
dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium
CID 102393733
3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate
CID 10627797
3-benzoylcyclohepta[b]furan-2-one
CID 139790791
2,6-dimethyl-3,7-diphenyl-2,6-naphthyridine-1,5-dione
CID 139056191
3-amino-1-methyl-6-(2-methylphenyl)pyridin-2-one
CID 105467818
iron(2+);bis(1,3-xylene);dihexafluorophosphate
CID 139156518
3-amino-1-methyl-6-phenylpyridin-2-one
CID 82096988
methyl 2-oxo-4,6-diphenylpyran-3-carboxylate
CID 138984792
(3E)-5-fluoro-3-[(2-oxocyclohepta[b]furan-3-yl)methylidene]-1H-indol-2-one
CID 87504644
3-phenylchromen-2-one;hydrochloride
CID 141206894
6-(4-amino-2-fluorophenyl)-1-methylpyridin-2-one
CID 167525828

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate?
The IUPAC name of 3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate (CID 85212404) is 3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate.
What is the SMILES notation for 3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate?
The canonical SMILES for 3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate is Cn1c2cccccc-2c([C+](c2cccc([C+](c3c4cccccc-4oc3=O)c3c4cccccc-4oc3=O)c2)c2c3cccccc-3n(C)c2=O)c1=O.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate?
The InChIKey is VHSKCJFFZLFATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2O6.2F6P/c1-47-33-22-11-3-7-18-29(33)39(43(47)49)37(40-30-19-8-4-12-23-34(30)48(2)44(40)50)27-16-15-17-28(26-27)38(41-31-20-9-5-13-24-35(31)53-45(41)51)42-32-21-10-6-14-25-36(32)54-46(42)52;2*1-7(2,3,4,5)6/h3-26H,1-2H3;;/q+2;2*-1.
What are the key properties of 3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate?
3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate has a molecular weight of 996.68 g/mol, XLogP of 14.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[bis(2-oxocyclohepta[b]furan-3-yl)methyl]phenyl]-(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methyl]-1-methylcyclohepta[b]pyrrol-2-one dihexafluorophosphate is sourced from PubChem (CID 85212404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).