CID 162777501

C34H26IrN2O-2 — CID 162777501

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5ccc2c3c54)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C21H14NO.C13H12N.Ir/c1-12-10-17(22-11-13(12)2)15-8-9-19-21-16(15)7-6-14-4-3-5-18(23-19)20(14)21;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-7,9-11H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i2*1D3,2D3;
InChIKeyJMLYWCSAHPMAQN-RKTRJPORSA-N
MW682.89 g/mol
LogP8.82
Rot. Bonds6

About CID 162777501

CID 162777501 (PubChem CID 162777501) has the molecular formula C34H26IrN2O-2 and a molecular weight of 682.89 g/mol.

Molecular Properties

Compound NameCID 162777501
PubChem CID162777501
Molecular FormulaC34H26IrN2O-2
Molecular Weight682.89 g/mol
Exact Mass683.24
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5ccc2c3c54)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C21H14NO.C13H12N.Ir/c1-12-10-17(22-11-13(12)2)15-8-9-19-21-16(15)7-6-14-4-3-5-18(23-19)20(14)21;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-7,9-11H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i2*1D3,2D3;
InChIKeyJMLYWCSAHPMAQN-RKTRJPORSA-N
XLogP8.82
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 58.82
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 162777281
CID 162777281
9-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-2-(4-phenylphenyl)-8H-benzo[g][1,3]benzoxazol-8-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162465946
CID 162777121
CID 162777121
iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 167377374
CID 163540865
CID 163540865
CID 162777263
CID 162777263
4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine
CID 154587815
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156621854
iridium;8-[4-naphthalen-2-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 176779222
iridium;8-[4-quinolin-8-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 176779527
CID 177294100
CID 177294100
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487

Frequently Asked Questions

What is the IUPAC name of CID 162777501?
The IUPAC name of CID 162777501 (CID 162777501) is not available.
What is the SMILES notation for CID 162777501?
The canonical SMILES for CID 162777501 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5ccc2c3c54)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of CID 162777501?
The InChIKey is JMLYWCSAHPMAQN-RKTRJPORSA-N. The full InChI is InChI=1S/C21H14NO.C13H12N.Ir/c1-12-10-17(22-11-13(12)2)15-8-9-19-21-16(15)7-6-14-4-3-5-18(23-19)20(14)21;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-7,9-11H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i2*1D3,2D3;.
What are the key properties of CID 162777501?
CID 162777501 has a molecular weight of 682.89 g/mol, XLogP of 8.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162777501 is sourced from PubChem (CID 162777501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).