CID 176752931

C47H31IrN3O-2 — CID 176752931

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1cc3c(cc21)oc1cc2ccc4ccccc4c2cc13
InChIInChI=1S/C33H17N2O.C14H14N.Ir/c1-2-8-21-19(7-1)13-14-20-15-31-26(16-24(20)21)27-17-30-25(18-32(27)36-31)22-9-3-4-10-23(22)33-34-28-11-5-6-12-29(28)35(30)33;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-9,11-18H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyJULJWLADBFGAKC-YETZKOCPSA-N
MW855.06 g/mol
LogP12.27
Rot. Bonds4

About CID 176752931

CID 176752931 (PubChem CID 176752931) has the molecular formula C47H31IrN3O-2 and a molecular weight of 855.06 g/mol.

Molecular Properties

Compound NameCID 176752931
PubChem CID176752931
Molecular FormulaC47H31IrN3O-2
Molecular Weight855.06 g/mol
Exact Mass855.27
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1cc3c(cc21)oc1cc2ccc4ccccc4c2cc13
InChIInChI=1S/C33H17N2O.C14H14N.Ir/c1-2-8-21-19(7-1)13-14-20-15-31-26(16-24(20)21)27-17-30-25(18-32(27)36-31)22-9-3-4-10-23(22)33-34-28-11-5-6-12-29(28)35(30)33;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-9,11-18H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;
InChIKeyJULJWLADBFGAKC-YETZKOCPSA-N
XLogP12.27
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.06
LogP ≤ 512.27
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 176752864
CID 176752864
CID 176753055
CID 176753055
CID 176753045
CID 176753045
CID 176752922
CID 176752922
CID 177294373
CID 177294373
CID 177294241
CID 177294241
CID 156657879
CID 156657879
CID 177294289
CID 177294289
CID 162777501
CID 162777501
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 176752916
CID 176752916
CID 176753049
CID 176753049

Frequently Asked Questions

What is the IUPAC name of CID 176752931?
The IUPAC name of CID 176752931 (CID 176752931) is not available.
What is the SMILES notation for CID 176752931?
The canonical SMILES for CID 176752931 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1cc3c(cc21)oc1cc2ccc4ccccc4c2cc13.
What is the InChIKey of CID 176752931?
The InChIKey is JULJWLADBFGAKC-YETZKOCPSA-N. The full InChI is InChI=1S/C33H17N2O.C14H14N.Ir/c1-2-8-21-19(7-1)13-14-20-15-31-26(16-24(20)21)27-17-30-25(18-32(27)36-31)22-9-3-4-10-23(22)33-34-28-11-5-6-12-29(28)35(30)33;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-9,11-18H;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;.
What are the key properties of CID 176752931?
CID 176752931 has a molecular weight of 855.06 g/mol, XLogP of 12.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176752931 is sourced from PubChem (CID 176752931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).