CID 177119934

C39H36IrN3O2- — CID 177119934

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c2ccccc2cc2c1c1ncnc3c4cccc5ccc6cc2n(c13)c6c54
InChIInChI=1S/C26H12N3.C13H24O2.Ir/c1-2-5-16-11-20-19(10-15(16)4-1)21-12-17-9-8-14-6-3-7-18-22(14)25(17)29(21)26-23(18)27-13-28-24(20)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-10,12-13H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJEDUUKSUBNIDHP-DZTQYQPZSA-N
MW770.95 g/mol
LogP10.19
Rot. Bonds7

About CID 177119934

CID 177119934 (PubChem CID 177119934) has the molecular formula C39H36IrN3O2- and a molecular weight of 770.95 g/mol.

Molecular Properties

Compound NameCID 177119934
PubChem CID177119934
Molecular FormulaC39H36IrN3O2-
Molecular Weight770.95 g/mol
Exact Mass771.24
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c2ccccc2cc2c1c1ncnc3c4cccc5ccc6cc2n(c13)c6c54
InChIInChI=1S/C26H12N3.C13H24O2.Ir/c1-2-5-16-11-20-19(10-15(16)4-1)21-12-17-9-8-14-6-3-7-18-22(14)25(17)29(21)26-23(18)27-13-28-24(20)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-10,12-13H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJEDUUKSUBNIDHP-DZTQYQPZSA-N
XLogP10.19
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.95
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 177120098
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CID 168816700

Frequently Asked Questions

What is the IUPAC name of CID 177119934?
The IUPAC name of CID 177119934 (CID 177119934) is not available.
What is the SMILES notation for CID 177119934?
The canonical SMILES for CID 177119934 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c2ccccc2cc2c1c1ncnc3c4cccc5ccc6cc2n(c13)c6c54.
What is the InChIKey of CID 177119934?
The InChIKey is JEDUUKSUBNIDHP-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H12N3.C13H24O2.Ir/c1-2-5-16-11-20-19(10-15(16)4-1)21-12-17-9-8-14-6-3-7-18-22(14)25(17)29(21)26-23(18)27-13-28-24(20)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-10,12-13H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177119934?
CID 177119934 has a molecular weight of 770.95 g/mol, XLogP of 10.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177119934 is sourced from PubChem (CID 177119934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).