3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane

C59H69ClN8 — CID 160964506

IUPAC3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane
SMILESC.CC(C)(C)c1ccnc(-c2cccc(Cl)n2)c1.CC(C)(C)c1ccnc(-c2cccc(N)c2)c1.CC(C)(C)c1ccnc(-c2cccc(Nc3cccc(-c4cc(C(C)(C)C)ccn4)n3)c2)c1
InChIInChI=1S/C29H32N4.C15H18N2.C14H15ClN2.CH4/c1-28(2,3)21-13-15-30-25(18-21)20-9-7-10-23(17-20)32-27-12-8-11-24(33-27)26-19-22(14-16-31-26)29(4,5)6;1-15(2,3)12-7-8-17-14(10-12)11-5-4-6-13(16)9-11;1-14(2,3)10-7-8-16-12(9-10)11-5-4-6-13(15)17-11;/h7-19H,1-6H3,(H,32,33);4-10H,16H2,1-3H3;4-9H,1-3H3;1H4
InChIKeySXKZWVCLSGKLEC-UHFFFAOYSA-N
MW925.71 g/mol
LogP15.90
Rot. Bonds6

About 3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane

3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane (PubChem CID 160964506) has the molecular formula C59H69ClN8 and a molecular weight of 925.71 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane.

Molecular Properties

Compound Name3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane
PubChem CID160964506
Molecular FormulaC59H69ClN8
Molecular Weight925.71 g/mol
Exact Mass924.53
IUPAC Name3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane
SMILESC.CC(C)(C)c1ccnc(-c2cccc(Cl)n2)c1.CC(C)(C)c1ccnc(-c2cccc(N)c2)c1.CC(C)(C)c1ccnc(-c2cccc(Nc3cccc(-c4cc(C(C)(C)C)ccn4)n3)c2)c1
InChIInChI=1S/C29H32N4.C15H18N2.C14H15ClN2.CH4/c1-28(2,3)21-13-15-30-25(18-21)20-9-7-10-23(17-20)32-27-12-8-11-24(33-27)26-19-22(14-16-31-26)29(4,5)6;1-15(2,3)12-7-8-17-14(10-12)11-5-4-6-13(16)9-11;1-14(2,3)10-7-8-16-12(9-10)11-5-4-6-13(15)17-11;/h7-19H,1-6H3,(H,32,33);4-10H,16H2,1-3H3;4-9H,1-3H3;1H4
InChIKeySXKZWVCLSGKLEC-UHFFFAOYSA-N
XLogP15.90
TPSA115.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.71
LogP ≤ 515.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane?
The IUPAC name of 3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane (CID 160964506) is 3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane.
What is the SMILES notation for 3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane?
The canonical SMILES for 3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane is C.CC(C)(C)c1ccnc(-c2cccc(Cl)n2)c1.CC(C)(C)c1ccnc(-c2cccc(N)c2)c1.CC(C)(C)c1ccnc(-c2cccc(Nc3cccc(-c4cc(C(C)(C)C)ccn4)n3)c2)c1.
What is the InChIKey of 3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane?
The InChIKey is SXKZWVCLSGKLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4.C15H18N2.C14H15ClN2.CH4/c1-28(2,3)21-13-15-30-25(18-21)20-9-7-10-23(17-20)32-27-12-8-11-24(33-27)26-19-22(14-16-31-26)29(4,5)6;1-15(2,3)12-7-8-17-14(10-12)11-5-4-6-13(16)9-11;1-14(2,3)10-7-8-16-12(9-10)11-5-4-6-13(15)17-11;/h7-19H,1-6H3,(H,32,33);4-10H,16H2,1-3H3;4-9H,1-3H3;1H4.
What are the key properties of 3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane?
3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane has a molecular weight of 925.71 g/mol, XLogP of 15.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2-pyridinyl)aniline;6-(4-tert-butyl-2-pyridinyl)-N-[3-(4-tert-butyl-2-pyridinyl)phenyl]pyridin-2-amine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;methane is sourced from PubChem (CID 160964506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).