CID 162452652

C55H48F2IrN2O-2 — CID 162452652

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1-c1ccc(C2([2H])CCC(F)(F)CC2)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C39H30F2NO.C16H18N.Ir/c1-23-20-28(25-16-18-39(40,41)19-17-25)13-14-29(23)34-21-35(42-22-24(34)2)33-9-5-8-31-32-15-12-27-11-10-26-6-3-4-7-30(26)36(27)38(32)43-37(31)33;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h3-8,10-15,20-22,25H,16-19H2,1-2H3;5-7,9-11H,1-4H3;/q2*-1;/i1D3,2D3,25D;1D3;
InChIKeySQWSZJHDJZMAFI-HHXPJWMOSA-N
MW993.28 g/mol
LogP15.48
Rot. Bonds7

About CID 162452652

CID 162452652 (PubChem CID 162452652) has the molecular formula C55H48F2IrN2O-2 and a molecular weight of 993.28 g/mol.

Molecular Properties

Compound NameCID 162452652
PubChem CID162452652
Molecular FormulaC55H48F2IrN2O-2
Molecular Weight993.28 g/mol
Exact Mass993.40
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1-c1ccc(C2([2H])CCC(F)(F)CC2)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C39H30F2NO.C16H18N.Ir/c1-23-20-28(25-16-18-39(40,41)19-17-25)13-14-29(23)34-21-35(42-22-24(34)2)33-9-5-8-31-32-15-12-27-11-10-26-6-3-4-7-30(26)36(27)38(32)43-37(31)33;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h3-8,10-15,20-22,25H,16-19H2,1-2H3;5-7,9-11H,1-4H3;/q2*-1;/i1D3,2D3,25D;1D3;
InChIKeySQWSZJHDJZMAFI-HHXPJWMOSA-N
XLogP15.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.28
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 162452766
CID 162452766
CID 162452827
CID 162452827
5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium
CID 162452860
CID 162452568
CID 162452568
CID 176846644
CID 176846644
4-[4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452923
5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162123429
5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;tris(4-[4-methyl-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 158170453
2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162452918
tris(4-[4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 158027405
CID 162452594
CID 162452594
5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium
CID 162452793

Frequently Asked Questions

What is the IUPAC name of CID 162452652?
The IUPAC name of CID 162452652 (CID 162452652) is not available.
What is the SMILES notation for CID 162452652?
The canonical SMILES for CID 162452652 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1-c1ccc(C2([2H])CCC(F)(F)CC2)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of CID 162452652?
The InChIKey is SQWSZJHDJZMAFI-HHXPJWMOSA-N. The full InChI is InChI=1S/C39H30F2NO.C16H18N.Ir/c1-23-20-28(25-16-18-39(40,41)19-17-25)13-14-29(23)34-21-35(42-22-24(34)2)33-9-5-8-31-32-15-12-27-11-10-26-6-3-4-7-30(26)36(27)38(32)43-37(31)33;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h3-8,10-15,20-22,25H,16-19H2,1-2H3;5-7,9-11H,1-4H3;/q2*-1;/i1D3,2D3,25D;1D3;.
What are the key properties of CID 162452652?
CID 162452652 has a molecular weight of 993.28 g/mol, XLogP of 15.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162452652 is sourced from PubChem (CID 162452652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).