CID 164814380

C39H44IrNO2Se- — CID 164814380

IUPAC—
SMILESCC1(C)c2c([c-]cc3ccccc23)-c2nccc3[se]c4cccc1c4c23.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C24H16NSe.C15H28O2.Ir/c1-24(2)17-8-5-9-18-20(17)21-19(26-18)12-13-25-23(21)16-11-10-14-6-3-4-7-15(14)22(16)24;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10,12-13H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyJKAHGYIIVMEEIE-SWPBDETKSA-N
MW829.96 g/mol
LogP10.35
Rot. Bonds7

About CID 164814380

CID 164814380 (PubChem CID 164814380) has the molecular formula C39H44IrNO2Se- and a molecular weight of 829.96 g/mol.

Molecular Properties

Compound NameCID 164814380
PubChem CID164814380
Molecular FormulaC39H44IrNO2Se-
Molecular Weight829.96 g/mol
Exact Mass831.22
IUPAC Name—
SMILESCC1(C)c2c([c-]cc3ccccc23)-c2nccc3[se]c4cccc1c4c23.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C24H16NSe.C15H28O2.Ir/c1-24(2)17-8-5-9-18-20(17)21-19(26-18)12-13-25-23(21)16-11-10-14-6-3-4-7-15(14)22(16)24;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10,12-13H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyJKAHGYIIVMEEIE-SWPBDETKSA-N
XLogP10.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.96
LogP ≤ 510.35
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 164814733
CID 164814733
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816202
CID 164814725
CID 164814725
(3-benzo[f]isoquinolin-4-yl-4H-naphthalen-4-id-1-yl)-trimethylgermane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162482642
CID 176851450
CID 176851450
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium
CID 167320653
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6,9-pentamethyl-17-selena-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 176779843
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(2H-naphthalen-2-id-1-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 168816446
CID 164814859
CID 164814859
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;5,11,11-trimethyl-16-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
CID 168815942
CID 164815508
CID 164815508
CID 176607028
CID 176607028

Frequently Asked Questions

What is the IUPAC name of CID 164814380?
The IUPAC name of CID 164814380 (CID 164814380) is not available.
What is the SMILES notation for CID 164814380?
The canonical SMILES for CID 164814380 is CC1(C)c2c([c-]cc3ccccc23)-c2nccc3[se]c4cccc1c4c23.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].
What is the InChIKey of CID 164814380?
The InChIKey is JKAHGYIIVMEEIE-SWPBDETKSA-N. The full InChI is InChI=1S/C24H16NSe.C15H28O2.Ir/c1-24(2)17-8-5-9-18-20(17)21-19(26-18)12-13-25-23(21)16-11-10-14-6-3-4-7-15(14)22(16)24;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10,12-13H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of CID 164814380?
CID 164814380 has a molecular weight of 829.96 g/mol, XLogP of 10.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814380 is sourced from PubChem (CID 164814380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).