CID 162452675

C57H45F3IrN2O-2 — CID 162452675

IUPAC—
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[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.C19H16N.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;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h5-10,12-19,21H,20H2,1-4H3;3-9,11-13H,1-2H3;/q2*-1;/i1D3,2D3,20D2;1D3,2D3;
InChIKeyGKRDEKQDDWGVOS-RADADJSKSA-N
MW1037.30 g/mol
LogP16.00
Rot. Bonds10

About CID 162452675

CID 162452675 (PubChem CID 162452675) has the molecular formula C57H45F3IrN2O-2 and a molecular weight of 1037.30 g/mol.

Molecular Properties

Compound NameCID 162452675
PubChem CID162452675
Molecular FormulaC57H45F3IrN2O-2
Molecular Weight1037.30 g/mol
Exact Mass1037.40
IUPAC Name—
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[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.C19H16N.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;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h5-10,12-19,21H,20H2,1-4H3;3-9,11-13H,1-2H3;/q2*-1;/i1D3,2D3,20D2;1D3,2D3;
InChIKeyGKRDEKQDDWGVOS-RADADJSKSA-N
XLogP16.00
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.30
LogP ≤ 516.00
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 162452594
CID 162452594
CID 158865459
CID 158865459
CID 159414250
CID 159414250
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium
CID 162452786
2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 162452822
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 162452631
CID 162452618
CID 162452618
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452702
4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452571
4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452878
CID 162452740
CID 162452740
4-[2,4-bis(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;4-[4-(4-tert-butylphenyl)-2,5-bis(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-[4-methyl-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 157354313

Frequently Asked Questions

What is the IUPAC name of CID 162452675?
The IUPAC name of CID 162452675 (CID 162452675) is not available.
What is the SMILES notation for CID 162452675?
The canonical SMILES for CID 162452675 is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[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 162452675?
The InChIKey is GKRDEKQDDWGVOS-RADADJSKSA-N. The full InChI is InChI=1S/C38H29F3NO.C19H16N.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;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h5-10,12-19,21H,20H2,1-4H3;3-9,11-13H,1-2H3;/q2*-1;/i1D3,2D3,20D2;1D3,2D3;.
What are the key properties of CID 162452675?
CID 162452675 has a molecular weight of 1037.30 g/mol, XLogP of 16.00, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162452675 is sourced from PubChem (CID 162452675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).