CID 176753045

C45H30IrN4-2 — CID 176753045

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1cc3c4ccccc4n4c5ccccc5c(c21)c34
InChIInChI=1S/C31H16N3.C14H14N.Ir/c1-2-11-20-19(10-1)28-27(34-26-16-8-5-13-23(26)32-31(20)34)17-22-18-9-3-6-14-24(18)33-25-15-7-4-12-21(25)29(28)30(22)33;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-10,12-17H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyIXHBFOAKQOBPJZ-YETZKOCPSA-N
MW828.03 g/mol
LogP11.22
Rot. Bonds4

About CID 176753045

CID 176753045 (PubChem CID 176753045) has the molecular formula C45H30IrN4-2 and a molecular weight of 828.03 g/mol.

Molecular Properties

Compound NameCID 176753045
PubChem CID176753045
Molecular FormulaC45H30IrN4-2
Molecular Weight828.03 g/mol
Exact Mass828.27
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1cc3c4ccccc4n4c5ccccc5c(c21)c34
InChIInChI=1S/C31H16N3.C14H14N.Ir/c1-2-11-20-19(10-1)28-27(34-26-16-8-5-13-23(26)32-31(20)34)17-22-18-9-3-6-14-24(18)33-25-15-7-4-12-21(25)29(28)30(22)33;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-10,12-17H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyIXHBFOAKQOBPJZ-YETZKOCPSA-N
XLogP11.22
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.03
LogP ≤ 511.22
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'}

Analyze CID 176753045 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 176752922
CID 176752922
CID 176752931
CID 176752931
CID 176752864
CID 176752864
CID 177294241
CID 177294241
CID 176753055
CID 176753055
CID 177294373
CID 177294373
CID 177294289
CID 177294289
CID 176753049
CID 176753049
CID 160512952
CID 160512952
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
4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine
CID 154587815
CID 177294100
CID 177294100

Frequently Asked Questions

What is the IUPAC name of CID 176753045?
The IUPAC name of CID 176753045 (CID 176753045) is not available.
What is the SMILES notation for CID 176753045?
The canonical SMILES for CID 176753045 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1cc3c4ccccc4n4c5ccccc5c(c21)c34.
What is the InChIKey of CID 176753045?
The InChIKey is IXHBFOAKQOBPJZ-YETZKOCPSA-N. The full InChI is InChI=1S/C31H16N3.C14H14N.Ir/c1-2-11-20-19(10-1)28-27(34-26-16-8-5-13-23(26)32-31(20)34)17-22-18-9-3-6-14-24(18)33-25-15-7-4-12-21(25)29(28)30(22)33;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-10,12-17H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;.
What are the key properties of CID 176753045?
CID 176753045 has a molecular weight of 828.03 g/mol, XLogP of 11.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176753045 is sourced from PubChem (CID 176753045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).