CID 166044054

C52H47IrN3O-2 — CID 166044054

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)c2)nc1)C(C)(C)C.[Ir]
InChIInChI=1S/C35H27N2O.C17H20N.Ir/c1-35(2,3)20-22-11-14-31(37-21-22)25-15-16-36-32(18-25)28-10-6-9-27-30-17-24-13-12-23-7-4-5-8-26(23)29(24)19-33(30)38-34(27)28;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h4-9,11-19,21H,20H2,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i20D2;1D3,11D2;
InChIKeyWWGQATCCAKWGMA-HMSCCWMQSA-N
MW929.23 g/mol
LogP13.85
Rot. Bonds6

About CID 166044054

CID 166044054 (PubChem CID 166044054) has the molecular formula C52H47IrN3O-2 and a molecular weight of 929.23 g/mol.

Molecular Properties

Compound NameCID 166044054
PubChem CID166044054
Molecular FormulaC52H47IrN3O-2
Molecular Weight929.23 g/mol
Exact Mass929.38
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)c2)nc1)C(C)(C)C.[Ir]
InChIInChI=1S/C35H27N2O.C17H20N.Ir/c1-35(2,3)20-22-11-14-31(37-21-22)25-15-16-36-32(18-25)28-10-6-9-27-30-17-24-13-12-23-7-4-5-8-26(23)29(24)19-33(30)38-34(27)28;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h4-9,11-19,21H,20H2,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i20D2;1D3,11D2;
InChIKeyWWGQATCCAKWGMA-HMSCCWMQSA-N
XLogP13.85
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.23
LogP ≤ 513.85
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 166044002
CID 166044002
CID 162452618
CID 162452618
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane
CID 166043851
CID 162452740
CID 162452740
CID 157362002
CID 157362002
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 166044015
CID 166044009
CID 166044009
CID 162452594
CID 162452594
CID 159547235
CID 159547235
CID 158865459
CID 158865459
CID 153450247
CID 153450247
carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 163691018

Frequently Asked Questions

What is the IUPAC name of CID 166044054?
The IUPAC name of CID 166044054 (CID 166044054) is not available.
What is the SMILES notation for CID 166044054?
The canonical SMILES for CID 166044054 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)c2)nc1)C(C)(C)C.[Ir].
What is the InChIKey of CID 166044054?
The InChIKey is WWGQATCCAKWGMA-HMSCCWMQSA-N. The full InChI is InChI=1S/C35H27N2O.C17H20N.Ir/c1-35(2,3)20-22-11-14-31(37-21-22)25-15-16-36-32(18-25)28-10-6-9-27-30-17-24-13-12-23-7-4-5-8-26(23)29(24)19-33(30)38-34(27)28;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h4-9,11-19,21H,20H2,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i20D2;1D3,11D2;.
What are the key properties of CID 166044054?
CID 166044054 has a molecular weight of 929.23 g/mol, XLogP of 13.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166044054 is sourced from PubChem (CID 166044054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).