2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium

C43H44GeIrN2-2 — CID 162708006

IUPAC2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
SMILES[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]ccc(C(C)(C)C)c2)c1.[Ir]
InChIInChI=1S/C22H22N.C21H22GeN.Ir/c1-22(2,3)20-11-7-10-19(16-20)21-15-18(12-13-23-21)14-17-8-5-4-6-9-17;1-22(2,3)20-16-23-21(18-12-8-5-9-13-18)15-19(20)14-17-10-6-4-7-11-17;/h4-9,11-13,15-16H,14H2,1-3H3;4-12,15-16H,14H2,1-3H3;/q2*-1;/i2*14D2;
InChIKeySRKSESXMCDVQJC-BFVMBNGASA-N
MW857.69 g/mol
LogP10.12
Rot. Bonds7

About 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium

2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium (PubChem CID 162708006) has the molecular formula C43H44GeIrN2-2 and a molecular weight of 857.69 g/mol. Its IUPAC name is 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium.

Molecular Properties

Compound Name2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
PubChem CID162708006
Molecular FormulaC43H44GeIrN2-2
Molecular Weight857.69 g/mol
Exact Mass859.26
IUPAC Name2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
SMILES[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]ccc(C(C)(C)C)c2)c1.[Ir]
InChIInChI=1S/C22H22N.C21H22GeN.Ir/c1-22(2,3)20-11-7-10-19(16-20)21-15-18(12-13-23-21)14-17-8-5-4-6-9-17;1-22(2,3)20-16-23-21(18-12-8-5-9-13-18)15-19(20)14-17-10-6-4-7-11-17;/h4-9,11-13,15-16H,14H2,1-3H3;4-12,15-16H,14H2,1-3H3;/q2*-1;/i2*14D2;
InChIKeySRKSESXMCDVQJC-BFVMBNGASA-N
XLogP10.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.69
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium
CID 162708010
[6-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium
CID 162708389
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium
CID 162709631
4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 177279270
4-[dideuterio(phenyl)methyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium
CID 162708845
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 162708990
2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;tetrakis(iridium);tetrakis(2-phenyl-4-(2-phenylpropan-2-yl)pyridine)
CID 163986028
5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium;2-phenylpyridine
CID 162709590
2-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 155612395
(4-benzyl-6-phenyl-3-pyridinyl)-trimethylgermane;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 162709502
4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 162707969
4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine
CID 162707434

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The IUPAC name of 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium (CID 162708006) is 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium.
What is the SMILES notation for 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The canonical SMILES for 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium is [2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]ccc(C(C)(C)C)c2)c1.[Ir].
What is the InChIKey of 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The InChIKey is SRKSESXMCDVQJC-BFVMBNGASA-N. The full InChI is InChI=1S/C22H22N.C21H22GeN.Ir/c1-22(2,3)20-11-7-10-19(16-20)21-15-18(12-13-23-21)14-17-8-5-4-6-9-17;1-22(2,3)20-16-23-21(18-12-8-5-9-13-18)15-19(20)14-17-10-6-4-7-11-17;/h4-9,11-13,15-16H,14H2,1-3H3;4-12,15-16H,14H2,1-3H3;/q2*-1;/i2*14D2;.
What are the key properties of 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium has a molecular weight of 857.69 g/mol, XLogP of 10.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylgermane;iridium is sourced from PubChem (CID 162708006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).