CID 164814679

C42H43IrN2O3- — CID 164814679

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1c2ccccc2cc2c1c1nccc3oc4cccc(c4c31)n2-c1ccccc1
InChIInChI=1S/C27H15N2O.C15H28O2.Ir/c1-2-9-19(10-3-1)29-21-11-6-12-23-25(21)26-24(30-23)13-14-28-27(26)20-15-17-7-4-5-8-18(17)16-22(20)29;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-14,16H;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyGXBCDOJUEBSQKD-SWPBDETKSA-N
MW816.03 g/mol
LogP11.68
Rot. Bonds8

About CID 164814679

CID 164814679 (PubChem CID 164814679) has the molecular formula C42H43IrN2O3- and a molecular weight of 816.03 g/mol.

Molecular Properties

Compound NameCID 164814679
PubChem CID164814679
Molecular FormulaC42H43IrN2O3-
Molecular Weight816.03 g/mol
Exact Mass816.29
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1c2ccccc2cc2c1c1nccc3oc4cccc(c4c31)n2-c1ccccc1
InChIInChI=1S/C27H15N2O.C15H28O2.Ir/c1-2-9-19(10-3-1)29-21-11-6-12-23-25(21)26-24(30-23)13-14-28-27(26)20-15-17-7-4-5-8-18(17)16-22(20)29;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-14,16H;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyGXBCDOJUEBSQKD-SWPBDETKSA-N
XLogP11.68
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.03
LogP ≤ 511.68
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'}

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Related Compounds

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2-(1-benzothiophen-2-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
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15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
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CID 168721141
CID 168721141
2-(1-benzofuran-3-yl)-7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718216

Frequently Asked Questions

What is the IUPAC name of CID 164814679?
The IUPAC name of CID 164814679 (CID 164814679) is not available.
What is the SMILES notation for CID 164814679?
The canonical SMILES for CID 164814679 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1c2ccccc2cc2c1c1nccc3oc4cccc(c4c31)n2-c1ccccc1.
What is the InChIKey of CID 164814679?
The InChIKey is GXBCDOJUEBSQKD-SWPBDETKSA-N. The full InChI is InChI=1S/C27H15N2O.C15H28O2.Ir/c1-2-9-19(10-3-1)29-21-11-6-12-23-25(21)26-24(30-23)13-14-28-27(26)20-15-17-7-4-5-8-18(17)16-22(20)29;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-14,16H;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of CID 164814679?
CID 164814679 has a molecular weight of 816.03 g/mol, XLogP of 11.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814679 is sourced from PubChem (CID 164814679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).