CID 162474247

C36H40IrNO2- — CID 162474247

IUPAC—
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.CC(C)Cc1cnc2c3c(cccc13)-c1ccccc1-c1ccc[c-]c1-2.[Ir]
InChIInChI=1S/C25H20N.C11H20O2.Ir/c1-16(2)14-17-15-26-25-23-11-6-5-10-21(23)19-8-3-4-9-20(19)22-13-7-12-18(17)24(22)25;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-10,12-13,15-16H,14H2,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyMUQUNXTZYNEADN-YAJOTRLJSA-N
MW710.94 g/mol
LogP9.63
Rot. Bonds7

About CID 162474247

CID 162474247 (PubChem CID 162474247) has the molecular formula C36H40IrNO2- and a molecular weight of 710.94 g/mol.

Molecular Properties

Compound NameCID 162474247
PubChem CID162474247
Molecular FormulaC36H40IrNO2-
Molecular Weight710.94 g/mol
Exact Mass711.27
IUPAC Name—
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.CC(C)Cc1cnc2c3c(cccc13)-c1ccccc1-c1ccc[c-]c1-2.[Ir]
InChIInChI=1S/C25H20N.C11H20O2.Ir/c1-16(2)14-17-15-26-25-23-11-6-5-10-21(23)19-8-3-4-9-20(19)22-13-7-12-18(17)24(22)25;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-10,12-13,15-16H,14H2,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyMUQUNXTZYNEADN-YAJOTRLJSA-N
XLogP9.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.94
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 162474247?
The IUPAC name of CID 162474247 (CID 162474247) is not available.
What is the SMILES notation for CID 162474247?
The canonical SMILES for CID 162474247 is CC(C)CC(=O)/C=C(\O)CC(C)C.CC(C)Cc1cnc2c3c(cccc13)-c1ccccc1-c1ccc[c-]c1-2.[Ir].
What is the InChIKey of CID 162474247?
The InChIKey is MUQUNXTZYNEADN-YAJOTRLJSA-N. The full InChI is InChI=1S/C25H20N.C11H20O2.Ir/c1-16(2)14-17-15-26-25-23-11-6-5-10-21(23)19-8-3-4-9-20(19)22-13-7-12-18(17)24(22)25;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-10,12-13,15-16H,14H2,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.
What are the key properties of CID 162474247?
CID 162474247 has a molecular weight of 710.94 g/mol, XLogP of 9.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162474247 is sourced from PubChem (CID 162474247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).