CID 10884570

C18H19BF4MoO+ — CID 10884570

IUPAC—
SMILESCC#CC.CC#CC.F[B-](F)(F)F.[C-]#[O+].[CH]1[CH][C]2C=CC=C[C]2[CH]1.[Mo+2]
InChIInChI=1S/C9H7.2C4H6.CO.BF4.Mo/c1-2-5-9-7-3-6-8(9)4-1;2*1-3-4-2;1-2;2-1(3,4)5;/h1-7H;2*1-2H3;;;/q;;;;-1;+2
InChIKeyWTMCMXXBXKTKHM-UHFFFAOYSA-N
MW434.09 g/mol
LogP5.21
Rot. Bonds

About CID 10884570

CID 10884570 (PubChem CID 10884570) has the molecular formula C18H19BF4MoO+ and a molecular weight of 434.09 g/mol.

Molecular Properties

Compound NameCID 10884570
PubChem CID10884570
Molecular FormulaC18H19BF4MoO+
Molecular Weight434.09 g/mol
Exact Mass436.05
IUPAC Name—
SMILESCC#CC.CC#CC.F[B-](F)(F)F.[C-]#[O+].[CH]1[CH][C]2C=CC=C[C]2[CH]1.[Mo+2]
InChIInChI=1S/C9H7.2C4H6.CO.BF4.Mo/c1-2-5-9-7-3-6-8(9)4-1;2*1-3-4-2;1-2;2-1(3,4)5;/h1-7H;2*1-2H3;;;/q;;;;-1;+2
InChIKeyWTMCMXXBXKTKHM-UHFFFAOYSA-N
XLogP5.21
TPSA19.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.09
LogP ≤ 55.21
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 10884570?
The IUPAC name of CID 10884570 (CID 10884570) is not available.
What is the SMILES notation for CID 10884570?
The canonical SMILES for CID 10884570 is CC#CC.CC#CC.F[B-](F)(F)F.[C-]#[O+].[CH]1[CH][C]2C=CC=C[C]2[CH]1.[Mo+2].
What is the InChIKey of CID 10884570?
The InChIKey is WTMCMXXBXKTKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.2C4H6.CO.BF4.Mo/c1-2-5-9-7-3-6-8(9)4-1;2*1-3-4-2;1-2;2-1(3,4)5;/h1-7H;2*1-2H3;;;/q;;;;-1;+2.
What are the key properties of CID 10884570?
CID 10884570 has a molecular weight of 434.09 g/mol, XLogP of 5.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10884570 is sourced from PubChem (CID 10884570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).