CID 155702666

C28H34CoF3N2O- — CID 155702666

IUPAC—
SMILESCCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1C[CH-]C1.[Co]
InChIInChI=1S/C28H34F3N2O.Co/c1-3-22-17-24(11-12-25(22)18-33-14-7-15-33)20(2)32-34-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31;/h7,10-13,16-17,23H,3-6,8-9,14-15,18-19H2,1-2H3;/q-1;/b32-20+;
InChIKeyKPSXYQRXHYTYPC-AFMAXSDVSA-N
MW530.52 g/mol
LogP7.27
Rot. Bonds8

About CID 155702666

CID 155702666 (PubChem CID 155702666) has the molecular formula C28H34CoF3N2O- and a molecular weight of 530.52 g/mol.

Molecular Properties

Compound NameCID 155702666
PubChem CID155702666
Molecular FormulaC28H34CoF3N2O-
Molecular Weight530.52 g/mol
Exact Mass530.20
IUPAC Name—
SMILESCCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1C[CH-]C1.[Co]
InChIInChI=1S/C28H34F3N2O.Co/c1-3-22-17-24(11-12-25(22)18-33-14-7-15-33)20(2)32-34-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31;/h7,10-13,16-17,23H,3-6,8-9,14-15,18-19H2,1-2H3;/q-1;/b32-20+;
InChIKeyKPSXYQRXHYTYPC-AFMAXSDVSA-N
XLogP7.27
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155702666?
The IUPAC name of CID 155702666 (CID 155702666) is not available.
What is the SMILES notation for CID 155702666?
The canonical SMILES for CID 155702666 is CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1C[CH-]C1.[Co].
What is the InChIKey of CID 155702666?
The InChIKey is KPSXYQRXHYTYPC-AFMAXSDVSA-N. The full InChI is InChI=1S/C28H34F3N2O.Co/c1-3-22-17-24(11-12-25(22)18-33-14-7-15-33)20(2)32-34-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31;/h7,10-13,16-17,23H,3-6,8-9,14-15,18-19H2,1-2H3;/q-1;/b32-20+;.
What are the key properties of CID 155702666?
CID 155702666 has a molecular weight of 530.52 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155702666 is sourced from PubChem (CID 155702666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).