CID 162452766

C57H48IrN2O-2 — CID 162452766

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2ccc(-c3cc(-c4[c-]ccc5c4oc4c5ccc5ccc6ccccc6c54)ncc3C([2H])([2H])[2H])c(C([2H])([2H])[2H])c2)c(C([2H])([2H])[2H])c1.[Ir]
InChIInChI=1S/C41H30NO.C16H18N.Ir/c1-24-12-17-31(25(2)20-24)30-16-18-32(26(3)21-30)37-22-38(42-23-27(37)4)36-11-7-10-34-35-19-15-29-14-13-28-8-5-6-9-33(28)39(29)41(35)43-40(34)36;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h5-10,12-23H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i1D3,2D3,3D3,4D3;1D3;
InChIKeyPAWSQDUDWMFURU-KNIKSQPKSA-N
MW984.33 g/mol
LogP15.47
Rot. Bonds9

About CID 162452766

CID 162452766 (PubChem CID 162452766) has the molecular formula C57H48IrN2O-2 and a molecular weight of 984.33 g/mol.

Molecular Properties

Compound NameCID 162452766
PubChem CID162452766
Molecular FormulaC57H48IrN2O-2
Molecular Weight984.33 g/mol
Exact Mass984.43
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2ccc(-c3cc(-c4[c-]ccc5c4oc4c5ccc5ccc6ccccc6c54)ncc3C([2H])([2H])[2H])c(C([2H])([2H])[2H])c2)c(C([2H])([2H])[2H])c1.[Ir]
InChIInChI=1S/C41H30NO.C16H18N.Ir/c1-24-12-17-31(25(2)20-24)30-16-18-32(26(3)21-30)37-22-38(42-23-27(37)4)36-11-7-10-34-35-19-15-29-14-13-28-8-5-6-9-33(28)39(29)41(35)43-40(34)36;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h5-10,12-23H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i1D3,2D3,3D3,4D3;1D3;
InChIKeyPAWSQDUDWMFURU-KNIKSQPKSA-N
XLogP15.47
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.33
LogP ≤ 515.47
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 162452652
CID 162452652
CID 162452827
CID 162452827
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
CID 162452568
CID 162452568
CID 166044009
CID 166044009
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
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
tris(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);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;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 158894732
CID 162452594
CID 162452594
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
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
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 162452766?
The IUPAC name of CID 162452766 (CID 162452766) is not available.
What is the SMILES notation for CID 162452766?
The canonical SMILES for CID 162452766 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2ccc(-c3cc(-c4[c-]ccc5c4oc4c5ccc5ccc6ccccc6c54)ncc3C([2H])([2H])[2H])c(C([2H])([2H])[2H])c2)c(C([2H])([2H])[2H])c1.[Ir].
What is the InChIKey of CID 162452766?
The InChIKey is PAWSQDUDWMFURU-KNIKSQPKSA-N. The full InChI is InChI=1S/C41H30NO.C16H18N.Ir/c1-24-12-17-31(25(2)20-24)30-16-18-32(26(3)21-30)37-22-38(42-23-27(37)4)36-11-7-10-34-35-19-15-29-14-13-28-8-5-6-9-33(28)39(29)41(35)43-40(34)36;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h5-10,12-23H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i1D3,2D3,3D3,4D3;1D3;.
What are the key properties of CID 162452766?
CID 162452766 has a molecular weight of 984.33 g/mol, XLogP of 15.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162452766 is sourced from PubChem (CID 162452766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).