CID 162452594

C54H47F3IrN2O-2 — CID 162452594

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc(C([2H])([2H])C(C)(C)C(F)(F)F)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C38H29F3NO.C16H18N.Ir/c1-22-16-24(20-37(3,4)38(39,40)41)12-15-27(22)31-18-34(42-21-23(31)2)30-11-7-10-29-33-17-26-14-13-25-8-5-6-9-28(25)32(26)19-35(33)43-36(29)30;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h5-10,12-19,21H,20H2,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i1D3,2D3,20D2;1D3;
InChIKeyPPZBMHKERKFKNA-FBHWXONBSA-N
MW1000.26 g/mol
LogP15.32
Rot. Bonds8

About CID 162452594

CID 162452594 (PubChem CID 162452594) has the molecular formula C54H47F3IrN2O-2 and a molecular weight of 1000.26 g/mol.

Molecular Properties

Compound NameCID 162452594
PubChem CID162452594
Molecular FormulaC54H47F3IrN2O-2
Molecular Weight1000.26 g/mol
Exact Mass1000.40
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc(C([2H])([2H])C(C)(C)C(F)(F)F)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C38H29F3NO.C16H18N.Ir/c1-22-16-24(20-37(3,4)38(39,40)41)12-15-27(22)31-18-34(42-21-23(31)2)30-11-7-10-29-33-17-26-14-13-25-8-5-6-9-28(25)32(26)19-35(33)43-36(29)30;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h5-10,12-19,21H,20H2,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i1D3,2D3,20D2;1D3;
InChIKeyPPZBMHKERKFKNA-FBHWXONBSA-N
XLogP15.32
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.26
LogP ≤ 515.32
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 162452675
CID 162452675
CID 162452618
CID 162452618
5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium
CID 162452785
CID 162452740
CID 162452740
CID 159414250
CID 159414250
CID 157362002
CID 157362002
CID 162452766
CID 162452766
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
CID 166044054
CID 166044054
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine
CID 162452873
2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452874
4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162452662

Frequently Asked Questions

What is the IUPAC name of CID 162452594?
The IUPAC name of CID 162452594 (CID 162452594) is not available.
What is the SMILES notation for CID 162452594?
The canonical SMILES for CID 162452594 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc(C([2H])([2H])C(C)(C)C(F)(F)F)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of CID 162452594?
The InChIKey is PPZBMHKERKFKNA-FBHWXONBSA-N. The full InChI is InChI=1S/C38H29F3NO.C16H18N.Ir/c1-22-16-24(20-37(3,4)38(39,40)41)12-15-27(22)31-18-34(42-21-23(31)2)30-11-7-10-29-33-17-26-14-13-25-8-5-6-9-28(25)32(26)19-35(33)43-36(29)30;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h5-10,12-19,21H,20H2,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i1D3,2D3,20D2;1D3;.
What are the key properties of CID 162452594?
CID 162452594 has a molecular weight of 1000.26 g/mol, XLogP of 15.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162452594 is sourced from PubChem (CID 162452594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).