CID 54697932

C34H43BF4NOPRu+2 — CID 54697932

IUPAC—
SMILESC#CC/[N+](C)=[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/C19H17N.C9H21P.C5H5.CO.BF4.Ru/c1-3-15-20(2)16-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-7(2)10(8(3)4)9(5)6;1-2-4-5-3-1;1-2;2-1(3,4)5;/h1,4-14H,15H2,2H3;7-9H,1-6H3;1-5H;;;/q;;;;-1;+3
InChIKeySRPSNLKRQQMPKA-UHFFFAOYSA-N
MW700.57 g/mol
LogP9.32
Rot. Bonds7

About CID 54697932

CID 54697932 (PubChem CID 54697932) has the molecular formula C34H43BF4NOPRu+2 and a molecular weight of 700.57 g/mol.

Molecular Properties

Compound NameCID 54697932
PubChem CID54697932
Molecular FormulaC34H43BF4NOPRu+2
Molecular Weight700.57 g/mol
Exact Mass701.21
IUPAC Name—
SMILESC#CC/[N+](C)=[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/C19H17N.C9H21P.C5H5.CO.BF4.Ru/c1-3-15-20(2)16-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-7(2)10(8(3)4)9(5)6;1-2-4-5-3-1;1-2;2-1(3,4)5;/h1,4-14H,15H2,2H3;7-9H,1-6H3;1-5H;;;/q;;;;-1;+3
InChIKeySRPSNLKRQQMPKA-UHFFFAOYSA-N
XLogP9.32
TPSA22.91 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.57
LogP ≤ 59.32
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': '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 54697932?
The IUPAC name of CID 54697932 (CID 54697932) is not available.
What is the SMILES notation for CID 54697932?
The canonical SMILES for CID 54697932 is C#CC/[N+](C)=[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 54697932?
The InChIKey is SRPSNLKRQQMPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N.C9H21P.C5H5.CO.BF4.Ru/c1-3-15-20(2)16-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-7(2)10(8(3)4)9(5)6;1-2-4-5-3-1;1-2;2-1(3,4)5;/h1,4-14H,15H2,2H3;7-9H,1-6H3;1-5H;;;/q;;;;-1;+3.
What are the key properties of CID 54697932?
CID 54697932 has a molecular weight of 700.57 g/mol, XLogP of 9.32, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54697932 is sourced from PubChem (CID 54697932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).