dodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)

C132H192F6N60O30P6 — CID 86670489

IUPACdodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
SMILESCN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F
InChIInChI=1S/12C11H16N5O.6FH2O3P/c12*1-15(2)11(16(3)4)17-9-7-5-6-8-10(9)13-14-12-8;6*1-5(2,3)4/h12*5-7H,1-4H3,(H,12,13,14);6*(H2,2,3,4)/q12*+1;;;;;;/p-12
InChIKeyURRTVJMIMLDWAE-UHFFFAOYSA-B
MW3399.21 g/mol
LogP-0.98
Rot. Bonds12

About dodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)

dodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane) (PubChem CID 86670489) has the molecular formula C132H192F6N60O30P6 and a molecular weight of 3399.21 g/mol. Its IUPAC name is dodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane).

Molecular Properties

Compound Namedodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
PubChem CID86670489
Molecular FormulaC132H192F6N60O30P6
Molecular Weight3399.21 g/mol
Exact Mass3397.37
IUPAC Namedodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
SMILESCN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F
InChIInChI=1S/12C11H16N5O.6FH2O3P/c12*1-15(2)11(16(3)4)17-9-7-5-6-8-10(9)13-14-12-8;6*1-5(2,3)4/h12*5-7H,1-4H3,(H,12,13,14);6*(H2,2,3,4)/q12*+1;;;;;;/p-12
InChIKeyURRTVJMIMLDWAE-UHFFFAOYSA-B
XLogP-0.98
TPSA1063.74 Ų
H-Bond Donors12
H-Bond Acceptors54
Rotatable Bonds12
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003399.21
LogP ≤ 5-0.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1054

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Frequently Asked Questions

What is the IUPAC name of dodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)?
The IUPAC name of dodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane) (CID 86670489) is dodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane).
What is the SMILES notation for dodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)?
The canonical SMILES for dodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane) is CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.CN(C)C(Oc1cccc2n[nH]nc12)=[N+](C)C.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.O=P([O-])([O-])F.
What is the InChIKey of dodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)?
The InChIKey is URRTVJMIMLDWAE-UHFFFAOYSA-B. The full InChI is InChI=1S/12C11H16N5O.6FH2O3P/c12*1-15(2)11(16(3)4)17-9-7-5-6-8-10(9)13-14-12-8;6*1-5(2,3)4/h12*5-7H,1-4H3,(H,12,13,14);6*(H2,2,3,4)/q12*+1;;;;;;/p-12.
What are the key properties of dodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)?
dodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane) has a molecular weight of 3399.21 g/mol, XLogP of -0.98, 12 rotatable bonds, 12 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis([2H-benzotriazol-4-yloxy(dimethylamino)methylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane) is sourced from PubChem (CID 86670489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).