4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone

C21H27ClN2O3Re-3 — CID 164886835

IUPAC4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Cl[Re].[CH-]=O.[CH-]=O.[CH-]=O
InChIInChI=1S/C18H24N2.3CHO.ClH.Re/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;3*1-2;;/h7-12H,1-6H3;3*1H;1H;/q;3*-1;;+1/p-1
InChIKeyXDOQPMSPQCBZCI-UHFFFAOYSA-M
MW577.12 g/mol
LogP4.60
Rot. Bonds1

About 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone

4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone (PubChem CID 164886835) has the molecular formula C21H27ClN2O3Re-3 and a molecular weight of 577.12 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone.

Molecular Properties

Compound Name4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone
PubChem CID164886835
Molecular FormulaC21H27ClN2O3Re-3
Molecular Weight577.12 g/mol
Exact Mass577.13
IUPAC Name4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Cl[Re].[CH-]=O.[CH-]=O.[CH-]=O
InChIInChI=1S/C18H24N2.3CHO.ClH.Re/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;3*1-2;;/h7-12H,1-6H3;3*1H;1H;/q;3*-1;;+1/p-1
InChIKeyXDOQPMSPQCBZCI-UHFFFAOYSA-M
XLogP4.60
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.12
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5'-Dimethyl-2,2'-bipyridyl
CID 15664
4,4'-Dimethyl-2,2'-bipyridine
CID 14338
4,4'-Di-tert-butyl-2,2'-bipyridyl
CID 4249187
5-Methyl-2,2'-bipyridine
CID 11073848
1'-(Pyridin-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine];hydrochloride
CID 54585733
5-((4-Methylpyridin-3-yl)methyl)-2-phenylpyridine
CID 57330085
2-Methyl-1-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 11842228
1~4~,2~4~,3~4~-Tri-tert-butyl-1~2~,2~2~:2~6~,3~2~-terpyridine
CID 4229824
4,4'-Dinonyl-2,2'-bipyridine
CID 4285174
4-Methyl-2,2'-bipyridine
CID 11019291
1,6-Dimethyl-2-phenyl-4,5-dihydro-3a,5a-diaza-as-indacene
CID 778625
N,N-dimethyl-2-[3-(2-pyridin-2-ylpropan-2-yl)-1H-inden-2-yl]ethanamine
CID 11748799

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone?
The IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone (CID 164886835) is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone.
What is the SMILES notation for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone?
The canonical SMILES for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Cl[Re].[CH-]=O.[CH-]=O.[CH-]=O.
What is the InChIKey of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone?
The InChIKey is XDOQPMSPQCBZCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24N2.3CHO.ClH.Re/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;3*1-2;;/h7-12H,1-6H3;3*1H;1H;/q;3*-1;;+1/p-1.
What are the key properties of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone?
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone has a molecular weight of 577.12 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone is sourced from PubChem (CID 164886835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).