CID 176752922

C45H32IrN4-2 — CID 176752922

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1c2ccc2c3ccccc3n(-c3ccccc3)c21
InChIInChI=1S/C31H18N3.C14H14N.Ir/c1-2-10-20(11-3-1)33-27-16-8-6-13-22(27)24-19-18-23-21-12-4-5-14-25(21)31-32-26-15-7-9-17-28(26)34(31)30(23)29(24)33;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-13,15-19H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyWFJREESDCRUPRG-YETZKOCPSA-N
MW830.05 g/mol
LogP11.16
Rot. Bonds5

About CID 176752922

CID 176752922 (PubChem CID 176752922) has the molecular formula C45H32IrN4-2 and a molecular weight of 830.05 g/mol.

Molecular Properties

Compound NameCID 176752922
PubChem CID176752922
Molecular FormulaC45H32IrN4-2
Molecular Weight830.05 g/mol
Exact Mass830.28
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1c2ccc2c3ccccc3n(-c3ccccc3)c21
InChIInChI=1S/C31H18N3.C14H14N.Ir/c1-2-10-20(11-3-1)33-27-16-8-6-13-22(27)24-19-18-23-21-12-4-5-14-25(21)31-32-26-15-7-9-17-28(26)34(31)30(23)29(24)33;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-13,15-19H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyWFJREESDCRUPRG-YETZKOCPSA-N
XLogP11.16
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.05
LogP ≤ 511.16
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 176752931
CID 176752931
CID 176752864
CID 176752864
CID 177294373
CID 177294373
CID 176753055
CID 176753055
CID 177294241
CID 177294241
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium
CID 177076015
CID 176753049
CID 176753049
CID 160512952
CID 160512952
2-(2H-dibenzofuran-2-id-3-yl)-1-phenylbenzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156660698
CID 177294289
CID 177294289
iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156671357

Frequently Asked Questions

What is the IUPAC name of CID 176752922?
The IUPAC name of CID 176752922 (CID 176752922) is not available.
What is the SMILES notation for CID 176752922?
The canonical SMILES for CID 176752922 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1c2ccc2c3ccccc3n(-c3ccccc3)c21.
What is the InChIKey of CID 176752922?
The InChIKey is WFJREESDCRUPRG-YETZKOCPSA-N. The full InChI is InChI=1S/C31H18N3.C14H14N.Ir/c1-2-10-20(11-3-1)33-27-16-8-6-13-22(27)24-19-18-23-21-12-4-5-14-25(21)31-32-26-15-7-9-17-28(26)34(31)30(23)29(24)33;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-13,15-19H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;.
What are the key properties of CID 176752922?
CID 176752922 has a molecular weight of 830.05 g/mol, XLogP of 11.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176752922 is sourced from PubChem (CID 176752922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).