CID 54697940

C33H41BF4NOPRu+2 — CID 54697940

IUPAC—
SMILESC#CC/[NH+]=[C-]/C=C(c1ccccc1)c1ccccc1.CC(C)P(C(C)C)C(C)C.F[B-](F)(F)F.[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[Ru+3]
InChIInChI=1S/C18H15N.C9H21P.C5H5.CO.BF4.Ru/c1-2-14-19-15-13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-7(2)10(8(3)4)9(5)6;1-2-4-5-3-1;1-2;2-1(3,4)5;/h1,3-13,19H,14H2;7-9H,1-6H3;1-5H;;;/q;;;;-1;+3
InChIKeyNALPNWYVQGXAGD-UHFFFAOYSA-N
MW686.55 g/mol
LogP7.75
Rot. Bonds7

About CID 54697940

CID 54697940 (PubChem CID 54697940) has the molecular formula C33H41BF4NOPRu+2 and a molecular weight of 686.55 g/mol.

Molecular Properties

Compound NameCID 54697940
PubChem CID54697940
Molecular FormulaC33H41BF4NOPRu+2
Molecular Weight686.55 g/mol
Exact Mass687.20
IUPAC Name—
SMILESC#CC/[NH+]=[C-]/C=C(c1ccccc1)c1ccccc1.CC(C)P(C(C)C)C(C)C.F[B-](F)(F)F.[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[Ru+3]
InChIInChI=1S/C18H15N.C9H21P.C5H5.CO.BF4.Ru/c1-2-14-19-15-13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-7(2)10(8(3)4)9(5)6;1-2-4-5-3-1;1-2;2-1(3,4)5;/h1,3-13,19H,14H2;7-9H,1-6H3;1-5H;;;/q;;;;-1;+3
InChIKeyNALPNWYVQGXAGD-UHFFFAOYSA-N
XLogP7.75
TPSA33.87 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.55
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 54697940?
The IUPAC name of CID 54697940 (CID 54697940) is not available.
What is the SMILES notation for CID 54697940?
The canonical SMILES for CID 54697940 is C#CC/[NH+]=[C-]/C=C(c1ccccc1)c1ccccc1.CC(C)P(C(C)C)C(C)C.F[B-](F)(F)F.[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[Ru+3].
What is the InChIKey of CID 54697940?
The InChIKey is NALPNWYVQGXAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N.C9H21P.C5H5.CO.BF4.Ru/c1-2-14-19-15-13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-7(2)10(8(3)4)9(5)6;1-2-4-5-3-1;1-2;2-1(3,4)5;/h1,3-13,19H,14H2;7-9H,1-6H3;1-5H;;;/q;;;;-1;+3.
What are the key properties of CID 54697940?
CID 54697940 has a molecular weight of 686.55 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54697940 is sourced from PubChem (CID 54697940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).