iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine

C37H34IrN2-2 — CID 164792210

IUPACiridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine
SMILESCc1c(C(C)C)c2cc(-c3cc(C(C)C)ccn3)[c-]cc2c2ccccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H26N.C11H8N.Ir/c1-16(2)19-12-13-27-25(15-19)20-10-11-23-22-9-7-6-8-21(22)18(5)26(17(3)4)24(23)14-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-9,11-17H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyBIDHKKVCXPGTOA-UHFFFAOYSA-N
MW698.91 g/mol
LogP9.96
Rot. Bonds4

About iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine

iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine (PubChem CID 164792210) has the molecular formula C37H34IrN2-2 and a molecular weight of 698.91 g/mol. Its IUPAC name is iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine
PubChem CID164792210
Molecular FormulaC37H34IrN2-2
Molecular Weight698.91 g/mol
Exact Mass699.24
IUPAC Nameiridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine
SMILESCc1c(C(C)C)c2cc(-c3cc(C(C)C)ccn3)[c-]cc2c2ccccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H26N.C11H8N.Ir/c1-16(2)19-12-13-27-25(15-19)20-10-11-23-22-9-7-6-8-21(22)18(5)26(17(3)4)24(23)14-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-9,11-17H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyBIDHKKVCXPGTOA-UHFFFAOYSA-N
XLogP9.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine
CID 164792174
iridium;2-phenyl-4-propan-2-ylpyridine;2-pyridin-2-ylphenol
CID 168799288
2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;2-phenylpyridine
CID 162707348
iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane
CID 155608304
2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium
CID 162710417
iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[8-(4-propan-2-yl-2-pyridinyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-5-yl]germane
CID 164832379
iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[8-(4-propan-2-yl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 164832475
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-phenyl-4-propan-2-ylpyridine
CID 164797671
iridium;2-(6-phenyl-2H-dibenzothiophen-2-id-3-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 171435938
iridium;2-(7-phenyl-2H-dibenzofuran-2-id-3-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166573461
iridium;2-(8-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;trimethyl-[4-(2-methylbutyl)-6-phenyl-3-pyridinyl]germane
CID 162776831
iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500152

Frequently Asked Questions

What is the IUPAC name of iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine?
The IUPAC name of iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine (CID 164792210) is iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine.
What is the SMILES notation for iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine?
The canonical SMILES for iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine is Cc1c(C(C)C)c2cc(-c3cc(C(C)C)ccn3)[c-]cc2c2ccccc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine?
The InChIKey is BIDHKKVCXPGTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N.C11H8N.Ir/c1-16(2)19-12-13-27-25(15-19)20-10-11-23-22-9-7-6-8-21(22)18(5)26(17(3)4)24(23)14-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-9,11-17H,1-5H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine?
iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine has a molecular weight of 698.91 g/mol, XLogP of 9.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine is sourced from PubChem (CID 164792210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).