CID 140838285

C66H45IrN6O3 — CID 140838285

IUPAC—
SMILES[Ir+3].[c-]1cc2ncc1-c1ccc(cn1)-c1ccccc1-c1cc3cc(c1)-c1ccccc1-c1ccc(nc1)-c1[c-]cc(nc1)OCCc1cc(cc(c1)CCOc1c[c-]c(cn1)-c1ccc(cn1)-c1ccccc1-3)CCO2
InChIInChI=1S/C66H45N6O3.Ir/c1-4-10-58-52-34-53-36-54(35-52)60-12-6-3-9-57(60)48-15-21-63(69-39-48)51-18-24-66(72-42-51)75-30-27-45-32-43(25-28-73-64-22-16-49(40-70-64)61-19-13-46(37-67-61)55(58)7-1)31-44(33-45)26-29-74-65-23-17-50(41-71-65)62-20-14-47(38-68-62)56-8-2-5-11-59(53)56;/h1-15,19-24,31-42H,25-30H2;/q-3;+3
InChIKeyMSUMRXPNYFNEBJ-UHFFFAOYSA-N
MW1162.34 g/mol
LogP13.95
Rot. Bonds

About CID 140838285

CID 140838285 (PubChem CID 140838285) has the molecular formula C66H45IrN6O3 and a molecular weight of 1162.34 g/mol.

Molecular Properties

Compound NameCID 140838285
PubChem CID140838285
Molecular FormulaC66H45IrN6O3
Molecular Weight1162.34 g/mol
Exact Mass1162.32
IUPAC Name—
SMILES[Ir+3].[c-]1cc2ncc1-c1ccc(cn1)-c1ccccc1-c1cc3cc(c1)-c1ccccc1-c1ccc(nc1)-c1[c-]cc(nc1)OCCc1cc(cc(c1)CCOc1c[c-]c(cn1)-c1ccc(cn1)-c1ccccc1-3)CCO2
InChIInChI=1S/C66H45N6O3.Ir/c1-4-10-58-52-34-53-36-54(35-52)60-12-6-3-9-57(60)48-15-21-63(69-39-48)51-18-24-66(72-42-51)75-30-27-45-32-43(25-28-73-64-22-16-49(40-70-64)61-19-13-46(37-67-61)55(58)7-1)31-44(33-45)26-29-74-65-23-17-50(41-71-65)62-20-14-47(38-68-62)56-8-2-5-11-59(53)56;/h1-15,19-24,31-42H,25-30H2;/q-3;+3
InChIKeyMSUMRXPNYFNEBJ-UHFFFAOYSA-N
XLogP13.95
TPSA105.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.34
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140838285?
The IUPAC name of CID 140838285 (CID 140838285) is not available.
What is the SMILES notation for CID 140838285?
The canonical SMILES for CID 140838285 is [Ir+3].[c-]1cc2ncc1-c1ccc(cn1)-c1ccccc1-c1cc3cc(c1)-c1ccccc1-c1ccc(nc1)-c1[c-]cc(nc1)OCCc1cc(cc(c1)CCOc1c[c-]c(cn1)-c1ccc(cn1)-c1ccccc1-3)CCO2.
What is the InChIKey of CID 140838285?
The InChIKey is MSUMRXPNYFNEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45N6O3.Ir/c1-4-10-58-52-34-53-36-54(35-52)60-12-6-3-9-57(60)48-15-21-63(69-39-48)51-18-24-66(72-42-51)75-30-27-45-32-43(25-28-73-64-22-16-49(40-70-64)61-19-13-46(37-67-61)55(58)7-1)31-44(33-45)26-29-74-65-23-17-50(41-71-65)62-20-14-47(38-68-62)56-8-2-5-11-59(53)56;/h1-15,19-24,31-42H,25-30H2;/q-3;+3.
What are the key properties of CID 140838285?
CID 140838285 has a molecular weight of 1162.34 g/mol, XLogP of 13.95, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140838285 is sourced from PubChem (CID 140838285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).