CID 177294241

C45H31IrN3S-2 — CID 177294241

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cc2c3cccc(-c4ccccc4)c3sc2c2c1c1nc3ccccc3n1c1ccccc21
InChIInChI=1S/C31H17N2S.C14H14N.Ir/c1-2-9-19(10-3-1)20-12-8-13-21-22-17-18-24-28(30(22)34-29(20)21)23-11-4-6-15-26(23)33-27-16-7-5-14-25(27)32-31(24)33;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-17H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyQYGQWBXJGPFTEO-YETZKOCPSA-N
MW847.10 g/mol
LogP12.10
Rot. Bonds5

About CID 177294241

CID 177294241 (PubChem CID 177294241) has the molecular formula C45H31IrN3S-2 and a molecular weight of 847.10 g/mol.

Molecular Properties

Compound NameCID 177294241
PubChem CID177294241
Molecular FormulaC45H31IrN3S-2
Molecular Weight847.10 g/mol
Exact Mass847.24
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cc2c3cccc(-c4ccccc4)c3sc2c2c1c1nc3ccccc3n1c1ccccc21
InChIInChI=1S/C31H17N2S.C14H14N.Ir/c1-2-9-19(10-3-1)20-12-8-13-21-22-17-18-24-28(30(22)34-29(20)21)23-11-4-6-15-26(23)33-27-16-7-5-14-25(27)32-31(24)33;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-17H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyQYGQWBXJGPFTEO-YETZKOCPSA-N
XLogP12.10
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.10
LogP ≤ 512.10
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

CID 176753045
CID 176753045
CID 176752922
CID 176752922
CID 176752864
CID 176752864
CID 176752931
CID 176752931
CID 177294373
CID 177294373
CID 176753055
CID 176753055
CID 160512952
CID 160512952
CID 177294289
CID 177294289
1-[2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)benzimidazole;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 167356357
iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156660902
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156660240
9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162465946

Frequently Asked Questions

What is the IUPAC name of CID 177294241?
The IUPAC name of CID 177294241 (CID 177294241) is not available.
What is the SMILES notation for CID 177294241?
The canonical SMILES for CID 177294241 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cc2c3cccc(-c4ccccc4)c3sc2c2c1c1nc3ccccc3n1c1ccccc21.
What is the InChIKey of CID 177294241?
The InChIKey is QYGQWBXJGPFTEO-YETZKOCPSA-N. The full InChI is InChI=1S/C31H17N2S.C14H14N.Ir/c1-2-9-19(10-3-1)20-12-8-13-21-22-17-18-24-28(30(22)34-29(20)21)23-11-4-6-15-26(23)33-27-16-7-5-14-25(27)32-31(24)33;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-17H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;.
What are the key properties of CID 177294241?
CID 177294241 has a molecular weight of 847.10 g/mol, XLogP of 12.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177294241 is sourced from PubChem (CID 177294241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).