CID 153466597

C37H42F3IrN2O2- — CID 153466597

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c2c3ncnc4cc(CC(C)(C)C(F)(F)F)cc(c5cccc(c1)c25)c43.[Ir]
InChIInChI=1S/C24H18F3N2.C13H24O2.Ir/c1-13-7-15-5-4-6-16-17-9-14(11-23(2,3)24(25,26)27)10-19-21(17)22(29-12-28-19)18(8-13)20(15)16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-7,9-10,12H,11H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyTVYOWOYYZZLYHK-DZTQYQPZSA-N
MW795.97 g/mol
LogP10.63
Rot. Bonds9

About CID 153466597

CID 153466597 (PubChem CID 153466597) has the molecular formula C37H42F3IrN2O2- and a molecular weight of 795.97 g/mol.

Molecular Properties

Compound NameCID 153466597
PubChem CID153466597
Molecular FormulaC37H42F3IrN2O2-
Molecular Weight795.97 g/mol
Exact Mass796.28
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c2c3ncnc4cc(CC(C)(C)C(F)(F)F)cc(c5cccc(c1)c25)c43.[Ir]
InChIInChI=1S/C24H18F3N2.C13H24O2.Ir/c1-13-7-15-5-4-6-16-17-9-14(11-23(2,3)24(25,26)27)10-19-21(17)22(29-12-28-19)18(8-13)20(15)16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-7,9-10,12H,11H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyTVYOWOYYZZLYHK-DZTQYQPZSA-N
XLogP10.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.97
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

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CID 153466607
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CID 177286223
CID 177109304
CID 177109304
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium
CID 153484544
CID 176812317
CID 176812317
CID 177109378
CID 177109378
CID 177286113
CID 177286113
CID 177109262
CID 177109262
CID 177119934
CID 177119934
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium
CID 176812340
CID 164727959
CID 164727959

Frequently Asked Questions

What is the IUPAC name of CID 153466597?
The IUPAC name of CID 153466597 (CID 153466597) is not available.
What is the SMILES notation for CID 153466597?
The canonical SMILES for CID 153466597 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c2c3ncnc4cc(CC(C)(C)C(F)(F)F)cc(c5cccc(c1)c25)c43.[Ir].
What is the InChIKey of CID 153466597?
The InChIKey is TVYOWOYYZZLYHK-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H18F3N2.C13H24O2.Ir/c1-13-7-15-5-4-6-16-17-9-14(11-23(2,3)24(25,26)27)10-19-21(17)22(29-12-28-19)18(8-13)20(15)16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-7,9-10,12H,11H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 153466597?
CID 153466597 has a molecular weight of 795.97 g/mol, XLogP of 10.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153466597 is sourced from PubChem (CID 153466597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).