CID 162777253

C40H31IrN3O-2 — CID 162777253

IUPAC—
SMILES[2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C23H19N2O.C17H12N.Ir/c1-23(2,3)12-14-9-10-24-18(11-14)16-8-7-15-13-25-17-5-4-6-19-21(17)20(15)22(16)26-19;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h4-7,9-11,13H,12H2,1-3H3;1-9,11-13H;/q2*-1;/i12D2;;
InChIKeyOWIKZJVEJMYJOJ-ZGJYSPQCSA-N
MW763.94 g/mol
LogP10.24
Rot. Bonds4

About CID 162777253

CID 162777253 (PubChem CID 162777253) has the molecular formula C40H31IrN3O-2 and a molecular weight of 763.94 g/mol.

Molecular Properties

Compound NameCID 162777253
PubChem CID162777253
Molecular FormulaC40H31IrN3O-2
Molecular Weight763.94 g/mol
Exact Mass764.22
IUPAC Name—
SMILES[2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C23H19N2O.C17H12N.Ir/c1-23(2,3)12-14-9-10-24-18(11-14)16-8-7-15-13-25-17-5-4-6-19-21(17)20(15)22(16)26-19;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h4-7,9-11,13H,12H2,1-3H3;1-9,11-13H;/q2*-1;/i12D2;;
InChIKeyOWIKZJVEJMYJOJ-ZGJYSPQCSA-N
XLogP10.24
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.94
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 163753688
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium
CID 168731010
CID 163540865
CID 163540865
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578223
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium
CID 162709631
CID 162777121
CID 162777121
2-(1,1-dideuterio-2,2-dimethylpropyl)-10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]quinolin-9-ide;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium
CID 172522747
CID 163858726
CID 163858726
CID 166044021
CID 166044021
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166577438
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylgermane;4-(2,2-dimethylpropyl)-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 155612324
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829804

Frequently Asked Questions

What is the IUPAC name of CID 162777253?
The IUPAC name of CID 162777253 (CID 162777253) is not available.
What is the SMILES notation for CID 162777253?
The canonical SMILES for CID 162777253 is [2H]C([2H])(c1ccnc(-c2[c-]cc3cnc4cccc5oc2c3c45)c1)C(C)(C)C.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of CID 162777253?
The InChIKey is OWIKZJVEJMYJOJ-ZGJYSPQCSA-N. The full InChI is InChI=1S/C23H19N2O.C17H12N.Ir/c1-23(2,3)12-14-9-10-24-18(11-14)16-8-7-15-13-25-17-5-4-6-19-21(17)20(15)22(16)26-19;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h4-7,9-11,13H,12H2,1-3H3;1-9,11-13H;/q2*-1;/i12D2;;.
What are the key properties of CID 162777253?
CID 162777253 has a molecular weight of 763.94 g/mol, XLogP of 10.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162777253 is sourced from PubChem (CID 162777253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).