2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine

C33H37IrN3-2 — CID 140789863

IUPAC2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine
SMILESCC(C)(C)c1cnc(-c2[c-]cc3c(c2)C(C)(C)CCC3(C)C)cn1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C22H29N2.C11H8N.Ir/c1-20(2,3)19-14-23-18(13-24-19)15-8-9-16-17(12-15)22(6,7)11-10-21(16,4)5;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h9,12-14H,10-11H2,1-7H3;1-6,8-9H;/q2*-1;
InChIKeyPMJQCNDQFAVQFL-UHFFFAOYSA-N
MW667.90 g/mol
LogP8.14
Rot. Bonds2

About 2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine

2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine (PubChem CID 140789863) has the molecular formula C33H37IrN3-2 and a molecular weight of 667.90 g/mol. Its IUPAC name is 2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine
PubChem CID140789863
Molecular FormulaC33H37IrN3-2
Molecular Weight667.90 g/mol
Exact Mass668.26
IUPAC Name2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine
SMILESCC(C)(C)c1cnc(-c2[c-]cc3c(c2)C(C)(C)CCC3(C)C)cn1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C22H29N2.C11H8N.Ir/c1-20(2,3)19-14-23-18(13-24-19)15-8-9-16-17(12-15)22(6,7)11-10-21(16,4)5;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h9,12-14H,10-11H2,1-7H3;1-6,8-9H;/q2*-1;
InChIKeyPMJQCNDQFAVQFL-UHFFFAOYSA-N
XLogP8.14
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.90
LogP ≤ 58.14
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

2-(5,5,7,7,9,9-hexamethyl-6,8-dihydro-2H-benzo[7]annulen-2-id-3-yl)pyridine;5,5,7,7,9,9-hexamethyl-3-phenyl-6,8-dihydrocyclohepta[c]pyridine;iridium
CID 140789866
iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine
CID 140677107
2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine
CID 140790010
iridium;5,5,8,8-tetramethyl-3-phenyl-6,7-dihydroisoquinoline
CID 140790056
iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine
CID 140789886
iridium;tris(2-phenylpyridine)
CID 23386734
5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine
CID 166051734
carbanide;bis(iridium);bis(2-phenylpyridine);2,7,9,9-tetramethylfluorene
CID 162045082
1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine
CID 140789975
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine?
The IUPAC name of 2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine (CID 140789863) is 2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine?
The canonical SMILES for 2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine is CC(C)(C)c1cnc(-c2[c-]cc3c(c2)C(C)(C)CCC3(C)C)cn1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine?
The InChIKey is PMJQCNDQFAVQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N2.C11H8N.Ir/c1-20(2,3)19-14-23-18(13-24-19)15-8-9-16-17(12-15)22(6,7)11-10-21(16,4)5;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h9,12-14H,10-11H2,1-7H3;1-6,8-9H;/q2*-1;.
What are the key properties of 2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine?
2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine has a molecular weight of 667.90 g/mol, XLogP of 8.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine is sourced from PubChem (CID 140789863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).