3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate

C31H24F6N3O3P — CID 10627797

IUPAC3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate
SMILESCn1c2cccccc-2c(C(=C2C(=O)[N+](C)=C3C=CC=CC=C23)c2c3cccccc-3n(C)c2=O)c1=O.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C31H24N3O3.F6P/c1-32-22-16-10-4-7-13-19(22)25(29(32)35)28(26-20-14-8-5-11-17-23(20)33(2)30(26)36)27-21-15-9-6-12-18-24(21)34(3)31(27)37;1-7(2,3,4,5)6/h4-18H,1-3H3;/q+1;-1
InChIKeyPOLWKTASDMEEDH-UHFFFAOYSA-N
MW631.51 g/mol
LogP7.15
Rot. Bonds2

About 3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate

3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate (PubChem CID 10627797) has the molecular formula C31H24F6N3O3P and a molecular weight of 631.51 g/mol. Its IUPAC name is 3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate.

Molecular Properties

Compound Name3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate
PubChem CID10627797
Molecular FormulaC31H24F6N3O3P
Molecular Weight631.51 g/mol
Exact Mass631.15
IUPAC Name3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate
SMILESCn1c2cccccc-2c(C(=C2C(=O)[N+](C)=C3C=CC=CC=C23)c2c3cccccc-3n(C)c2=O)c1=O.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C31H24N3O3.F6P/c1-32-22-16-10-4-7-13-19(22)25(29(32)35)28(26-20-14-8-5-11-17-23(20)33(2)30(26)36)27-21-15-9-6-12-18-24(21)34(3)31(27)37;1-7(2,3,4,5)6/h4-18H,1-3H3;/q+1;-1
InChIKeyPOLWKTASDMEEDH-UHFFFAOYSA-N
XLogP7.15
TPSA64.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.51
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-methyl-6-(2-methylphenyl)pyridin-2-one
CID 105467818
6-(2-ethoxyphenyl)-1-methyl-2-oxopyridine-3-carboxylic acid
CID 82518873
2,6-dimethyl-3,7-diphenyl-2,6-naphthyridine-1,5-dione
CID 139056191
3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one
CID 15202113
1-[1-methyl-5-(2-methylphenyl)pyrrol-2-yl]ethanone
CID 134967681
3-amino-4-(2-hydroxyphenyl)-1-methylpyridin-2-one
CID 139946745
1-methyl-2-oxo-6-(2-propan-2-yloxyphenyl)pyridine-3-carboximidamide
CID 82518694
3-amino-1-methyl-6-phenylpyridin-2-one
CID 82096988
4-(2-chlorophenyl)-1-methyl-2-oxo-1,7-naphthyridine-3-carboxylic acid
CID 22106030
6-(4-hydroxy-2-methylphenyl)-1,3-dimethylpyridin-2-one
CID 148609318
4-[bis(methylsulfanyl)methylidene]-1-methyl-2-phenylpyrazolidine-3,5-dione
CID 10803753
1-methyl-5-(2-propan-2-ylphenyl)pyrrole-2-carboxylic acid
CID 43671705

Frequently Asked Questions

What is the IUPAC name of 3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate?
The IUPAC name of 3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate (CID 10627797) is 3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate.
What is the SMILES notation for 3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate?
The canonical SMILES for 3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate is Cn1c2cccccc-2c(C(=C2C(=O)[N+](C)=C3C=CC=CC=C23)c2c3cccccc-3n(C)c2=O)c1=O.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate?
The InChIKey is POLWKTASDMEEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N3O3.F6P/c1-32-22-16-10-4-7-13-19(22)25(29(32)35)28(26-20-14-8-5-11-17-23(20)33(2)30(26)36)27-21-15-9-6-12-18-24(21)34(3)31(27)37;1-7(2,3,4,5)6/h4-18H,1-3H3;/q+1;-1.
What are the key properties of 3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate?
3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate has a molecular weight of 631.51 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(1-methyl-2-oxocyclohepta[b]pyrrol-3-yl)methylidene]-1-methylcyclohepta[b]pyrrol-1-ium-2-one hexafluorophosphate is sourced from PubChem (CID 10627797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).