CID 46216941

C25H39BF4OPRu — CID 46216941

IUPAC—
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.F[B-](F)(F)F.[C-]#[O+].[CH]1[CH][CH][CH][CH][CH]1.[Ru+]
InChIInChI=1S/C18H33P.C6H6.CO.BF4.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;1-2;2-1(3,4)5;/h16-18H,1-15H2;1-6H;;;/q;;;-1;+1
InChIKeyQVDQTOMKISVQLD-UHFFFAOYSA-N
MW574.43 g/mol
LogP8.95
Rot. Bonds3

About CID 46216941

CID 46216941 (PubChem CID 46216941) has the molecular formula C25H39BF4OPRu and a molecular weight of 574.43 g/mol.

Molecular Properties

Compound NameCID 46216941
PubChem CID46216941
Molecular FormulaC25H39BF4OPRu
Molecular Weight574.43 g/mol
Exact Mass575.18
IUPAC Name—
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.F[B-](F)(F)F.[C-]#[O+].[CH]1[CH][CH][CH][CH][CH]1.[Ru+]
InChIInChI=1S/C18H33P.C6H6.CO.BF4.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;1-2;2-1(3,4)5;/h16-18H,1-15H2;1-6H;;;/q;;;-1;+1
InChIKeyQVDQTOMKISVQLD-UHFFFAOYSA-N
XLogP8.95
TPSA19.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.43
LogP ≤ 58.95
H-Bond Donors ≤ 50
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 46216941?
The IUPAC name of CID 46216941 (CID 46216941) is not available.
What is the SMILES notation for CID 46216941?
The canonical SMILES for CID 46216941 is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.F[B-](F)(F)F.[C-]#[O+].[CH]1[CH][CH][CH][CH][CH]1.[Ru+].
What is the InChIKey of CID 46216941?
The InChIKey is QVDQTOMKISVQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33P.C6H6.CO.BF4.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;1-2;2-1(3,4)5;/h16-18H,1-15H2;1-6H;;;/q;;;-1;+1.
What are the key properties of CID 46216941?
CID 46216941 has a molecular weight of 574.43 g/mol, XLogP of 8.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46216941 is sourced from PubChem (CID 46216941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).