CID 57364023

C30H32F9NOV — CID 57364023

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N=[V+2].OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[CH2-]c1ccccc1.[CH2-]c1ccccc1
InChIInChI=1S/C12H17N.2C7H7.C4HF9O.V/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-7-5-3-2-4-6-7;5-2(6,7)1(14,3(8,9)10)4(11,12)13;/h5-9H,1-4H3;2*2-6H,1H2;14H;/q;2*-1;;+2
InChIKeyVHCUGOWMVUSNLY-UHFFFAOYSA-N
MW644.52 g/mol
LogP10.44
Rot. Bonds3

About CID 57364023

CID 57364023 (PubChem CID 57364023) has the molecular formula C30H32F9NOV and a molecular weight of 644.52 g/mol.

Molecular Properties

Compound NameCID 57364023
PubChem CID57364023
Molecular FormulaC30H32F9NOV
Molecular Weight644.52 g/mol
Exact Mass644.18
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N=[V+2].OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[CH2-]c1ccccc1.[CH2-]c1ccccc1
InChIInChI=1S/C12H17N.2C7H7.C4HF9O.V/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-7-5-3-2-4-6-7;5-2(6,7)1(14,3(8,9)10)4(11,12)13;/h5-9H,1-4H3;2*2-6H,1H2;14H;/q;2*-1;;+2
InChIKeyVHCUGOWMVUSNLY-UHFFFAOYSA-N
XLogP10.44
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.52
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 57364023?
The IUPAC name of CID 57364023 (CID 57364023) is not available.
What is the SMILES notation for CID 57364023?
The canonical SMILES for CID 57364023 is CC(C)c1cccc(C(C)C)c1N=[V+2].OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[CH2-]c1ccccc1.[CH2-]c1ccccc1.
What is the InChIKey of CID 57364023?
The InChIKey is VHCUGOWMVUSNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.2C7H7.C4HF9O.V/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-7-5-3-2-4-6-7;5-2(6,7)1(14,3(8,9)10)4(11,12)13;/h5-9H,1-4H3;2*2-6H,1H2;14H;/q;2*-1;;+2.
What are the key properties of CID 57364023?
CID 57364023 has a molecular weight of 644.52 g/mol, XLogP of 10.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57364023 is sourced from PubChem (CID 57364023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).