CID 162452827

C58H48IrN2O-2 — CID 162452827

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cc(C2([2H])CCCC2)ccc1-c1ccc(-c2cc(-c3[c-]ccc4c3oc3c4ccc4ccc5ccccc5c43)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1.[Ir]
InChIInChI=1S/C45H36NO.C13H12N.Ir/c1-27-23-33(30-9-4-5-10-30)18-20-35(27)34-19-21-36(28(2)24-34)41-25-42(46-26-29(41)3)40-14-8-13-38-39-22-17-32-16-15-31-11-6-7-12-37(31)43(32)45(39)47-44(38)40;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h6-8,11-13,15-26,30H,4-5,9-10H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,2D3,3D3,30D;1D3,2D3;
InChIKeyQBPIDIOKUNPSIP-QNWWPKQXSA-N
MW997.35 g/mol
LogP15.83
Rot. Bonds10

About CID 162452827

CID 162452827 (PubChem CID 162452827) has the molecular formula C58H48IrN2O-2 and a molecular weight of 997.35 g/mol.

Molecular Properties

Compound NameCID 162452827
PubChem CID162452827
Molecular FormulaC58H48IrN2O-2
Molecular Weight997.35 g/mol
Exact Mass997.44
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cc(C2([2H])CCCC2)ccc1-c1ccc(-c2cc(-c3[c-]ccc4c3oc3c4ccc4ccc5ccccc5c43)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1.[Ir]
InChIInChI=1S/C45H36NO.C13H12N.Ir/c1-27-23-33(30-9-4-5-10-30)18-20-35(27)34-19-21-36(28(2)24-34)41-25-42(46-26-29(41)3)40-14-8-13-38-39-22-17-32-16-15-31-11-6-7-12-37(31)43(32)45(39)47-44(38)40;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h6-8,11-13,15-26,30H,4-5,9-10H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,2D3,3D3,30D;1D3,2D3;
InChIKeyQBPIDIOKUNPSIP-QNWWPKQXSA-N
XLogP15.83
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.35
LogP ≤ 515.83
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 162452568
CID 162452568
CID 162452652
CID 162452652
CID 162452766
CID 162452766
4-[4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 162452596
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
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
4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162452597
CID 166044009
CID 166044009
4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162454640
4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162454597

Frequently Asked Questions

What is the IUPAC name of CID 162452827?
The IUPAC name of CID 162452827 (CID 162452827) is not available.
What is the SMILES notation for CID 162452827?
The canonical SMILES for CID 162452827 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cc(C2([2H])CCCC2)ccc1-c1ccc(-c2cc(-c3[c-]ccc4c3oc3c4ccc4ccc5ccccc5c43)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1.[Ir].
What is the InChIKey of CID 162452827?
The InChIKey is QBPIDIOKUNPSIP-QNWWPKQXSA-N. The full InChI is InChI=1S/C45H36NO.C13H12N.Ir/c1-27-23-33(30-9-4-5-10-30)18-20-35(27)34-19-21-36(28(2)24-34)41-25-42(46-26-29(41)3)40-14-8-13-38-39-22-17-32-16-15-31-11-6-7-12-37(31)43(32)45(39)47-44(38)40;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h6-8,11-13,15-26,30H,4-5,9-10H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,2D3,3D3,30D;1D3,2D3;.
What are the key properties of CID 162452827?
CID 162452827 has a molecular weight of 997.35 g/mol, XLogP of 15.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162452827 is sourced from PubChem (CID 162452827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).