CID 165160967

C44H41IrN3-2 — CID 165160967

IUPAC—
SMILES[2H]C([2H])(c1ccc(-c2[c-]ccc3c4cccc5c6ccccc6n(c23)c54)nc1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cccc2)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C28H23N2.C16H18N.Ir/c1-28(2,3)16-18-14-15-24(29-17-18)23-12-7-11-22-21-10-6-9-20-19-8-4-5-13-25(19)30(26(20)21)27(22)23;1-16(2,3)12-13-9-10-17-15(11-13)14-7-5-4-6-8-14;/h4-11,13-15,17H,16H2,1-3H3;4-7,9-11H,12H2,1-3H3;/q2*-1;/i16D2;12D2;
InChIKeyYRQLXYQDNNRPEV-GKAWAJHLSA-N
MW808.07 g/mol
LogP11.42
Rot. Bonds4

About CID 165160967

CID 165160967 (PubChem CID 165160967) has the molecular formula C44H41IrN3-2 and a molecular weight of 808.07 g/mol.

Molecular Properties

Compound NameCID 165160967
PubChem CID165160967
Molecular FormulaC44H41IrN3-2
Molecular Weight808.07 g/mol
Exact Mass808.32
IUPAC Name—
SMILES[2H]C([2H])(c1ccc(-c2[c-]ccc3c4cccc5c6ccccc6n(c23)c54)nc1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cccc2)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C28H23N2.C16H18N.Ir/c1-28(2,3)16-18-14-15-24(29-17-18)23-12-7-11-22-21-10-6-9-20-19-8-4-5-13-25(19)30(26(20)21)27(22)23;1-16(2,3)12-13-9-10-17-15(11-13)14-7-5-4-6-8-14;/h4-11,13-15,17H,16H2,1-3H3;4-7,9-11H,12H2,1-3H3;/q2*-1;/i16D2;12D2;
InChIKeyYRQLXYQDNNRPEV-GKAWAJHLSA-N
XLogP11.42
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.07
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

CID 165161292
CID 165161292
2-(2-deuteriopropan-2-yl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 155611026
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
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 169281762
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
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
2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 155611673
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829462
2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium
CID 162708010
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575759
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166577464

Frequently Asked Questions

What is the IUPAC name of CID 165160967?
The IUPAC name of CID 165160967 (CID 165160967) is not available.
What is the SMILES notation for CID 165160967?
The canonical SMILES for CID 165160967 is [2H]C([2H])(c1ccc(-c2[c-]ccc3c4cccc5c6ccccc6n(c23)c54)nc1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cccc2)c1)C(C)(C)C.[Ir].
What is the InChIKey of CID 165160967?
The InChIKey is YRQLXYQDNNRPEV-GKAWAJHLSA-N. The full InChI is InChI=1S/C28H23N2.C16H18N.Ir/c1-28(2,3)16-18-14-15-24(29-17-18)23-12-7-11-22-21-10-6-9-20-19-8-4-5-13-25(19)30(26(20)21)27(22)23;1-16(2,3)12-13-9-10-17-15(11-13)14-7-5-4-6-8-14;/h4-11,13-15,17H,16H2,1-3H3;4-7,9-11H,12H2,1-3H3;/q2*-1;/i16D2;12D2;.
What are the key properties of CID 165160967?
CID 165160967 has a molecular weight of 808.07 g/mol, XLogP of 11.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165160967 is sourced from PubChem (CID 165160967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).