CID 169301448

C42H31FIrN2OS-2 — CID 169301448

IUPAC—
SMILESFc1c[c-]c2c(c1)sc1cccnc12.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C31H26NO.C11H5FNS.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;12-7-3-4-8-10(6-7)14-9-2-1-5-13-11(8)9;/h5-10,12-16,18H,17H2,1-4H3;1-3,5-6H;/q2*-1;/i1D3,17D2;;
InChIKeyKRBDFPGYFXXEJB-SWTWTNFSSA-N
MW828.04 g/mol
LogP12.04
Rot. Bonds3

About CID 169301448

CID 169301448 (PubChem CID 169301448) has the molecular formula C42H31FIrN2OS-2 and a molecular weight of 828.04 g/mol.

Molecular Properties

Compound NameCID 169301448
PubChem CID169301448
Molecular FormulaC42H31FIrN2OS-2
Molecular Weight828.04 g/mol
Exact Mass828.21
IUPAC Name—
SMILESFc1c[c-]c2c(c1)sc1cccnc12.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C31H26NO.C11H5FNS.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;12-7-3-4-8-10(6-7)14-9-2-1-5-13-11(8)9;/h5-10,12-16,18H,17H2,1-4H3;1-3,5-6H;/q2*-1;/i1D3,17D2;;
InChIKeyKRBDFPGYFXXEJB-SWTWTNFSSA-N
XLogP12.04
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.04
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium
CID 169301369
CID 153490160
CID 153490160
CID 176865627
CID 176865627
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 162708430
CID 176623932
CID 176623932
CID 176583936
CID 176583936
CID 177270942
CID 177270942
CID 176584000
CID 176584000
CID 176822432
CID 176822432
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium
CID 169301465
CID 176623969
CID 176623969
CID 176814932
CID 176814932

Frequently Asked Questions

What is the IUPAC name of CID 169301448?
The IUPAC name of CID 169301448 (CID 169301448) is not available.
What is the SMILES notation for CID 169301448?
The canonical SMILES for CID 169301448 is Fc1c[c-]c2c(c1)sc1cccnc12.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of CID 169301448?
The InChIKey is KRBDFPGYFXXEJB-SWTWTNFSSA-N. The full InChI is InChI=1S/C31H26NO.C11H5FNS.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;12-7-3-4-8-10(6-7)14-9-2-1-5-13-11(8)9;/h5-10,12-16,18H,17H2,1-4H3;1-3,5-6H;/q2*-1;/i1D3,17D2;;.
What are the key properties of CID 169301448?
CID 169301448 has a molecular weight of 828.04 g/mol, XLogP of 12.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169301448 is sourced from PubChem (CID 169301448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).