CID 162454706

C44H34IrN2O-2 — CID 162454706

IUPAC—
SMILES[2H]C([2H])([2H])c1cnc2c3[c-]cccc3c3ccc4c5cc6ccccc6cc5oc4c3c2c1C([2H])([2H])C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H26NO.C11H8N.Ir/c1-19-18-34-31-24-12-8-7-11-22(24)23-13-14-25-26-15-20-9-5-6-10-21(20)16-28(26)35-32(25)30(23)29(31)27(19)17-33(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-11,13-16,18H,17H2,1-4H3;1-6,8-9H;/q2*-1;/i1D3,17D2;;
InChIKeyIYDOIDSHMYRGCL-SWTWTNFSSA-N
MW804.02 g/mol
LogP11.84
Rot. Bonds3

About CID 162454706

CID 162454706 (PubChem CID 162454706) has the molecular formula C44H34IrN2O-2 and a molecular weight of 804.02 g/mol.

Molecular Properties

Compound NameCID 162454706
PubChem CID162454706
Molecular FormulaC44H34IrN2O-2
Molecular Weight804.02 g/mol
Exact Mass804.26
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cnc2c3[c-]cccc3c3ccc4c5cc6ccccc6cc5oc4c3c2c1C([2H])([2H])C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H26NO.C11H8N.Ir/c1-19-18-34-31-24-12-8-7-11-22(24)23-13-14-25-26-15-20-9-5-6-10-21(20)16-28(26)35-32(25)30(23)29(31)27(19)17-33(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-11,13-16,18H,17H2,1-4H3;1-6,8-9H;/q2*-1;/i1D3,17D2;;
InChIKeyIYDOIDSHMYRGCL-SWTWTNFSSA-N
XLogP11.84
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.02
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 162454678
CID 162454678
28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 162454692
CID 153490160
CID 153490160
CID 162454725
CID 162454725
CID 162454709
CID 162454709
CID 162083904
CID 162083904
CID 176583983
CID 176583983
CID 176623932
CID 176623932
CID 169040331
CID 169040331
CID 159547235
CID 159547235
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581

Frequently Asked Questions

What is the IUPAC name of CID 162454706?
The IUPAC name of CID 162454706 (CID 162454706) is not available.
What is the SMILES notation for CID 162454706?
The canonical SMILES for CID 162454706 is [2H]C([2H])([2H])c1cnc2c3[c-]cccc3c3ccc4c5cc6ccccc6cc5oc4c3c2c1C([2H])([2H])C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 162454706?
The InChIKey is IYDOIDSHMYRGCL-SWTWTNFSSA-N. The full InChI is InChI=1S/C33H26NO.C11H8N.Ir/c1-19-18-34-31-24-12-8-7-11-22(24)23-13-14-25-26-15-20-9-5-6-10-21(20)16-28(26)35-32(25)30(23)29(31)27(19)17-33(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-11,13-16,18H,17H2,1-4H3;1-6,8-9H;/q2*-1;/i1D3,17D2;;.
What are the key properties of CID 162454706?
CID 162454706 has a molecular weight of 804.02 g/mol, XLogP of 11.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162454706 is sourced from PubChem (CID 162454706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).