CID 162452568

C62H56IrN2O-2 — CID 162452568

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cc(-c2cc(-c3[c-]ccc4c3oc3c4ccc4ccc5ccccc5c43)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1-c1ccc(C2([2H])CCCC2)cc1.[Ir]
InChIInChI=1S/C45H36NO.C17H20N.Ir/c1-27-24-40(28(2)23-39(27)33-17-15-31(16-18-33)30-9-4-5-10-30)41-25-42(46-26-29(41)3)38-14-8-13-36-37-22-21-34-20-19-32-11-6-7-12-35(32)43(34)45(37)47-44(36)38;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h6-8,11-13,15-26,30H,4-5,9-10H2,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3,3D3,30D;1D3,11D2;
InChIKeyKBHOJOSGJYBADU-DSBDWSNKSA-N
MW1052.45 g/mol
LogP17.11
Rot. Bonds10

About CID 162452568

CID 162452568 (PubChem CID 162452568) has the molecular formula C62H56IrN2O-2 and a molecular weight of 1052.45 g/mol.

Molecular Properties

Compound NameCID 162452568
PubChem CID162452568
Molecular FormulaC62H56IrN2O-2
Molecular Weight1052.45 g/mol
Exact Mass1052.50
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cc(-c2cc(-c3[c-]ccc4c3oc3c4ccc4ccc5ccccc5c43)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1-c1ccc(C2([2H])CCCC2)cc1.[Ir]
InChIInChI=1S/C45H36NO.C17H20N.Ir/c1-27-24-40(28(2)23-39(27)33-17-15-31(16-18-33)30-9-4-5-10-30)41-25-42(46-26-29(41)3)38-14-8-13-36-37-22-21-34-20-19-32-11-6-7-12-35(32)43(34)45(37)47-44(36)38;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h6-8,11-13,15-26,30H,4-5,9-10H2,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3,3D3,30D;1D3,11D2;
InChIKeyKBHOJOSGJYBADU-DSBDWSNKSA-N
XLogP17.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.45
LogP ≤ 517.11
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

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
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 162452827
CID 162452827
CID 158865459
CID 158865459
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
CID 162452652
CID 162452652
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
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
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
CID 162452766
CID 162452766
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 158763389
CID 158763389

Frequently Asked Questions

What is the IUPAC name of CID 162452568?
The IUPAC name of CID 162452568 (CID 162452568) is not available.
What is the SMILES notation for CID 162452568?
The canonical SMILES for CID 162452568 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cc(-c2cc(-c3[c-]ccc4c3oc3c4ccc4ccc5ccccc5c43)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1-c1ccc(C2([2H])CCCC2)cc1.[Ir].
What is the InChIKey of CID 162452568?
The InChIKey is KBHOJOSGJYBADU-DSBDWSNKSA-N. The full InChI is InChI=1S/C45H36NO.C17H20N.Ir/c1-27-24-40(28(2)23-39(27)33-17-15-31(16-18-33)30-9-4-5-10-30)41-25-42(46-26-29(41)3)38-14-8-13-36-37-22-21-34-20-19-32-11-6-7-12-35(32)43(34)45(37)47-44(36)38;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h6-8,11-13,15-26,30H,4-5,9-10H2,1-3H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3,3D3,30D;1D3,11D2;.
What are the key properties of CID 162452568?
CID 162452568 has a molecular weight of 1052.45 g/mol, XLogP of 17.11, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162452568 is sourced from PubChem (CID 162452568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).