CID 164805417

C35H30IrN4-2 — CID 164805417

IUPAC—
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1ccnc2c3[c-]cccc3n3c4ccccc4nc3c12)C(C)(C)C.[Ir]
InChIInChI=1S/C23H20N3.C12H10N.Ir/c1-23(2,3)14-15-12-13-24-21-16-8-4-6-10-18(16)26-19-11-7-5-9-17(19)25-22(26)20(15)21;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-7,9-13H,14H2,1-3H3;2-5,7-9H,1H3;/q2*-1;/i14D2;1D3;
InChIKeyWKJZLRFUBLOXTD-CFVCGBMHSA-N
MW703.90 g/mol
LogP8.43
Rot. Bonds3

About CID 164805417

CID 164805417 (PubChem CID 164805417) has the molecular formula C35H30IrN4-2 and a molecular weight of 703.90 g/mol.

Molecular Properties

Compound NameCID 164805417
PubChem CID164805417
Molecular FormulaC35H30IrN4-2
Molecular Weight703.90 g/mol
Exact Mass704.24
IUPAC Name—
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1ccnc2c3[c-]cccc3n3c4ccccc4nc3c12)C(C)(C)C.[Ir]
InChIInChI=1S/C23H20N3.C12H10N.Ir/c1-23(2,3)14-15-12-13-24-21-16-8-4-6-10-18(16)26-19-11-7-5-9-17(19)25-22(26)20(15)21;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-7,9-13H,14H2,1-3H3;2-5,7-9H,1H3;/q2*-1;/i14D2;1D3;
InChIKeyWKJZLRFUBLOXTD-CFVCGBMHSA-N
XLogP8.43
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.90
LogP ≤ 58.43
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

CID 162083904
CID 162083904
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium
CID 164709240
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172522931
CID 162454725
CID 162454725
CID 169309441
CID 169309441
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 176645738
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 166503156
CID 169309312
CID 169309312
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 172522995
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole
CID 166503093
6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium
CID 140604455
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581

Frequently Asked Questions

What is the IUPAC name of CID 164805417?
The IUPAC name of CID 164805417 (CID 164805417) is not available.
What is the SMILES notation for CID 164805417?
The canonical SMILES for CID 164805417 is [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1ccnc2c3[c-]cccc3n3c4ccccc4nc3c12)C(C)(C)C.[Ir].
What is the InChIKey of CID 164805417?
The InChIKey is WKJZLRFUBLOXTD-CFVCGBMHSA-N. The full InChI is InChI=1S/C23H20N3.C12H10N.Ir/c1-23(2,3)14-15-12-13-24-21-16-8-4-6-10-18(16)26-19-11-7-5-9-17(19)25-22(26)20(15)21;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-7,9-13H,14H2,1-3H3;2-5,7-9H,1H3;/q2*-1;/i14D2;1D3;.
What are the key properties of CID 164805417?
CID 164805417 has a molecular weight of 703.90 g/mol, XLogP of 8.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164805417 is sourced from PubChem (CID 164805417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).