CID 154600668

C48H27F3IrN2O-2 — CID 154600668

IUPAC—
SMILESFC(F)(F)Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[c-]1cc2oc3c4cccc5ccc6cccc(c3c2cc1-c1nccc2ccccc12)c6c54
InChIInChI=1S/C31H16NO.C17H11F3N.Ir/c1-2-8-22-18(5-1)15-16-32-30(22)21-13-14-26-25(17-21)29-23-9-3-6-19-11-12-20-7-4-10-24(31(29)33-26)28(20)27(19)23;18-17(19,20)11-12-5-7-14(8-6-12)16-15-4-2-1-3-13(15)9-10-21-16;/h1-12,14-17H;1-7,9-10H,11H2;/q2*-1;
InChIKeyARKPKSNWOHQMNG-UHFFFAOYSA-N
MW896.97 g/mol
LogP13.30
Rot. Bonds3

About CID 154600668

CID 154600668 (PubChem CID 154600668) has the molecular formula C48H27F3IrN2O-2 and a molecular weight of 896.97 g/mol.

Molecular Properties

Compound NameCID 154600668
PubChem CID154600668
Molecular FormulaC48H27F3IrN2O-2
Molecular Weight896.97 g/mol
Exact Mass897.17
IUPAC Name—
SMILESFC(F)(F)Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[c-]1cc2oc3c4cccc5ccc6cccc(c3c2cc1-c1nccc2ccccc12)c6c54
InChIInChI=1S/C31H16NO.C17H11F3N.Ir/c1-2-8-22-18(5-1)15-16-32-30(22)21-13-14-26-25(17-21)29-23-9-3-6-19-11-12-20-7-4-10-24(31(29)33-26)28(20)27(19)23;18-17(19,20)11-12-5-7-14(8-6-12)16-15-4-2-1-3-13(15)9-10-21-16;/h1-12,14-17H;1-7,9-10H,11H2;/q2*-1;
InChIKeyARKPKSNWOHQMNG-UHFFFAOYSA-N
XLogP13.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.97
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 154600668?
The IUPAC name of CID 154600668 (CID 154600668) is not available.
What is the SMILES notation for CID 154600668?
The canonical SMILES for CID 154600668 is FC(F)(F)Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[c-]1cc2oc3c4cccc5ccc6cccc(c3c2cc1-c1nccc2ccccc12)c6c54.
What is the InChIKey of CID 154600668?
The InChIKey is ARKPKSNWOHQMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16NO.C17H11F3N.Ir/c1-2-8-22-18(5-1)15-16-32-30(22)21-13-14-26-25(17-21)29-23-9-3-6-19-11-12-20-7-4-10-24(31(29)33-26)28(20)27(19)23;18-17(19,20)11-12-5-7-14(8-6-12)16-15-4-2-1-3-13(15)9-10-21-16;/h1-12,14-17H;1-7,9-10H,11H2;/q2*-1;.
What are the key properties of CID 154600668?
CID 154600668 has a molecular weight of 896.97 g/mol, XLogP of 13.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154600668 is sourced from PubChem (CID 154600668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).