3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane

C30H66N2 — CID 158846826

IUPAC3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane
SMILESC.C.C.C.C.CC.CC.CC(C)(C)C1=CC=NC1.CC(C)(C)c1ccc(C(C)(C)C)nc1
InChIInChI=1S/C13H21N.C8H13N.2C2H6.5CH4/c1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-8(2,3)7-4-5-9-6-7;2*1-2;;;;;/h7-9H,1-6H3;4-5H,6H2,1-3H3;2*1-2H3;5*1H4
InChIKeyIYXZZZHWZRBGMN-UHFFFAOYSA-N
MW454.87 g/mol
LogP10.95
Rot. Bonds

About 3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane

3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane (PubChem CID 158846826) has the molecular formula C30H66N2 and a molecular weight of 454.87 g/mol. Its IUPAC name is 3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane.

Molecular Properties

Compound Name3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane
PubChem CID158846826
Molecular FormulaC30H66N2
Molecular Weight454.87 g/mol
Exact Mass454.52
IUPAC Name3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane
SMILESC.C.C.C.C.CC.CC.CC(C)(C)C1=CC=NC1.CC(C)(C)c1ccc(C(C)(C)C)nc1
InChIInChI=1S/C13H21N.C8H13N.2C2H6.5CH4/c1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-8(2,3)7-4-5-9-6-7;2*1-2;;;;;/h7-9H,1-6H3;4-5H,6H2,1-3H3;2*1-2H3;5*1H4
InChIKeyIYXZZZHWZRBGMN-UHFFFAOYSA-N
XLogP10.95
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.87
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane?
The IUPAC name of 3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane (CID 158846826) is 3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane.
What is the SMILES notation for 3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane?
The canonical SMILES for 3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane is C.C.C.C.C.CC.CC.CC(C)(C)C1=CC=NC1.CC(C)(C)c1ccc(C(C)(C)C)nc1.
What is the InChIKey of 3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane?
The InChIKey is IYXZZZHWZRBGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.C8H13N.2C2H6.5CH4/c1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-8(2,3)7-4-5-9-6-7;2*1-2;;;;;/h7-9H,1-6H3;4-5H,6H2,1-3H3;2*1-2H3;5*1H4.
What are the key properties of 3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane?
3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane has a molecular weight of 454.87 g/mol, XLogP of 10.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane is sourced from PubChem (CID 158846826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).