CID 140838861

C63H39IrN6O3 — CID 140838861

IUPAC—
SMILES[Ir+3].[c-]1cc2ncc1-c1ccc(cn1)-c1ccccc1-c1cc3cc(c1)-c1ccccc1-c1ccc(nc1)-c1[c-]cc(nc1)OCc1cc(cc(c1)COc1c[c-]c(cn1)-c1ccc(cn1)-c1ccccc1-3)CO2
InChIInChI=1S/C63H39N6O3.Ir/c1-4-10-55-49-28-50-30-51(29-49)57-12-6-3-9-54(57)45-15-21-60(66-33-45)48-18-24-63(69-36-48)72-39-42-26-40(37-70-61-22-16-46(34-67-61)58-19-13-43(31-64-58)52(55)7-1)25-41(27-42)38-71-62-23-17-47(35-68-62)59-20-14-44(32-65-59)53-8-2-5-11-56(50)53;/h1-15,19-36H,37-39H2;/q-3;+3
InChIKeyIHNHBQFUWBZXEN-UHFFFAOYSA-N
MW1120.26 g/mol
LogP13.82
Rot. Bonds

About CID 140838861

CID 140838861 (PubChem CID 140838861) has the molecular formula C63H39IrN6O3 and a molecular weight of 1120.26 g/mol.

Molecular Properties

Compound NameCID 140838861
PubChem CID140838861
Molecular FormulaC63H39IrN6O3
Molecular Weight1120.26 g/mol
Exact Mass1120.27
IUPAC Name—
SMILES[Ir+3].[c-]1cc2ncc1-c1ccc(cn1)-c1ccccc1-c1cc3cc(c1)-c1ccccc1-c1ccc(nc1)-c1[c-]cc(nc1)OCc1cc(cc(c1)COc1c[c-]c(cn1)-c1ccc(cn1)-c1ccccc1-3)CO2
InChIInChI=1S/C63H39N6O3.Ir/c1-4-10-55-49-28-50-30-51(29-49)57-12-6-3-9-54(57)45-15-21-60(66-33-45)48-18-24-63(69-36-48)72-39-42-26-40(37-70-61-22-16-46(34-67-61)58-19-13-43(31-64-58)52(55)7-1)25-41(27-42)38-71-62-23-17-47(35-68-62)59-20-14-44(32-65-59)53-8-2-5-11-56(50)53;/h1-15,19-36H,37-39H2;/q-3;+3
InChIKeyIHNHBQFUWBZXEN-UHFFFAOYSA-N
XLogP13.82
TPSA105.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.26
LogP ≤ 513.82
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 140838861?
The IUPAC name of CID 140838861 (CID 140838861) is not available.
What is the SMILES notation for CID 140838861?
The canonical SMILES for CID 140838861 is [Ir+3].[c-]1cc2ncc1-c1ccc(cn1)-c1ccccc1-c1cc3cc(c1)-c1ccccc1-c1ccc(nc1)-c1[c-]cc(nc1)OCc1cc(cc(c1)COc1c[c-]c(cn1)-c1ccc(cn1)-c1ccccc1-3)CO2.
What is the InChIKey of CID 140838861?
The InChIKey is IHNHBQFUWBZXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N6O3.Ir/c1-4-10-55-49-28-50-30-51(29-49)57-12-6-3-9-54(57)45-15-21-60(66-33-45)48-18-24-63(69-36-48)72-39-42-26-40(37-70-61-22-16-46(34-67-61)58-19-13-43(31-64-58)52(55)7-1)25-41(27-42)38-71-62-23-17-47(35-68-62)59-20-14-44(32-65-59)53-8-2-5-11-56(50)53;/h1-15,19-36H,37-39H2;/q-3;+3.
What are the key properties of CID 140838861?
CID 140838861 has a molecular weight of 1120.26 g/mol, XLogP of 13.82, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140838861 is sourced from PubChem (CID 140838861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).