CID 162695212

C28H23FIrN4-2 — CID 162695212

IUPAC—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CCc1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C18H13FN.C10H10N3.Ir/c1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-8-7-10(13-12-8)9-5-3-4-6-11-9;/h3-5,7-10H,1-2H3;3-7H,2H2,1H3;/q2*-1;
InChIKeyYJGXKSPYSIJTMP-UHFFFAOYSA-N
MW626.74 g/mol
LogP6.14
Rot. Bonds2

About CID 162695212

CID 162695212 (PubChem CID 162695212) has the molecular formula C28H23FIrN4-2 and a molecular weight of 626.74 g/mol.

Molecular Properties

Compound NameCID 162695212
PubChem CID162695212
Molecular FormulaC28H23FIrN4-2
Molecular Weight626.74 g/mol
Exact Mass627.15
IUPAC Name—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CCc1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C18H13FN.C10H10N3.Ir/c1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-8-7-10(13-12-8)9-5-3-4-6-11-9;/h3-5,7-10H,1-2H3;3-7H,2H2,1H3;/q2*-1;
InChIKeyYJGXKSPYSIJTMP-UHFFFAOYSA-N
XLogP6.14
TPSA52.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.74
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 162695212?
The IUPAC name of CID 162695212 (CID 162695212) is not available.
What is the SMILES notation for CID 162695212?
The canonical SMILES for CID 162695212 is CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CCc1cc(-c2ccccn2)[n-]n1.[Ir].
What is the InChIKey of CID 162695212?
The InChIKey is YJGXKSPYSIJTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN.C10H10N3.Ir/c1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-8-7-10(13-12-8)9-5-3-4-6-11-9;/h3-5,7-10H,1-2H3;3-7H,2H2,1H3;/q2*-1;.
What are the key properties of CID 162695212?
CID 162695212 has a molecular weight of 626.74 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162695212 is sourced from PubChem (CID 162695212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).