CID 162474267

C36H40IrNO2- — CID 162474267

IUPAC—
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.Cc1ccc2c(c1)-c1cc(C(C)C)c[c-]c1-c1nccc3cccc-2c13.[Ir]
InChIInChI=1S/C25H20N.C11H20O2.Ir/c1-15(2)18-8-10-21-23(14-18)22-13-16(3)7-9-19(22)20-6-4-5-17-11-12-26-25(21)24(17)20;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4-9,11-15H,1-3H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyWBBMWSFYAHPODE-YAJOTRLJSA-N
MW710.94 g/mol
LogP9.87
Rot. Bonds6

About CID 162474267

CID 162474267 (PubChem CID 162474267) has the molecular formula C36H40IrNO2- and a molecular weight of 710.94 g/mol.

Molecular Properties

Compound NameCID 162474267
PubChem CID162474267
Molecular FormulaC36H40IrNO2-
Molecular Weight710.94 g/mol
Exact Mass711.27
IUPAC Name—
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.Cc1ccc2c(c1)-c1cc(C(C)C)c[c-]c1-c1nccc3cccc-2c13.[Ir]
InChIInChI=1S/C25H20N.C11H20O2.Ir/c1-15(2)18-8-10-21-23(14-18)22-13-16(3)7-9-19(22)20-6-4-5-17-11-12-26-25(21)24(17)20;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4-9,11-15H,1-3H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyWBBMWSFYAHPODE-YAJOTRLJSA-N
XLogP9.87
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.94
LogP ≤ 59.87
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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Related Compounds

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CID 162474403
CID 162485878
CID 162485878
CID 162474253
CID 162474253
CID 162474308
CID 162474308
CID 162474247
CID 162474247
CID 161090743
CID 161090743
6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 167337788
5-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]isoquinolin-11-one;5-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-c]isoquinolin-7-one;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium);9-methyl-5-phenylindeno[2,1-c]isoquinolin-7-one;5-phenylindeno[1,2-c]isoquinolin-11-one
CID 160725517
2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627662

Frequently Asked Questions

What is the IUPAC name of CID 162474267?
The IUPAC name of CID 162474267 (CID 162474267) is not available.
What is the SMILES notation for CID 162474267?
The canonical SMILES for CID 162474267 is CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1ccc2c(c1)-c1cc(C(C)C)c[c-]c1-c1nccc3cccc-2c13.[Ir].
What is the InChIKey of CID 162474267?
The InChIKey is WBBMWSFYAHPODE-YAJOTRLJSA-N. The full InChI is InChI=1S/C25H20N.C11H20O2.Ir/c1-15(2)18-8-10-21-23(14-18)22-13-16(3)7-9-19(22)20-6-4-5-17-11-12-26-25(21)24(17)20;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4-9,11-15H,1-3H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.
What are the key properties of CID 162474267?
CID 162474267 has a molecular weight of 710.94 g/mol, XLogP of 9.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162474267 is sourced from PubChem (CID 162474267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).