1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane

C97H156N4O3S2 — CID 157492895

IUPAC1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane
SMILESC.C.C.C.C.C.C.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc2nc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)sc2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)cc2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)nc2c1.CC(C)(C)c1ccc2sc(C(C)(C)C)nc2c1
InChIInChI=1S/C16H22O.2C15H21NO.2C15H21NS.C14H22.7CH4/c1-15(2,3)12-7-8-13-11(9-12)10-14(17-13)16(4,5)6;1-14(2,3)10-7-8-12-11(9-10)16-13(17-12)15(4,5)6;1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;1-14(2,3)10-7-8-12-11(9-10)16-13(17-12)15(4,5)6;1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;;;;;;;/h7-10H,1-6H3;4*7-9H,1-6H3;7-10H,1-6H3;7*1H4
InChIKeyBXMKFKUNYKFWNI-UHFFFAOYSA-N
MW1490.47 g/mol
LogP32.39
Rot. Bonds

About 1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane

1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane (PubChem CID 157492895) has the molecular formula C97H156N4O3S2 and a molecular weight of 1490.47 g/mol. Its IUPAC name is 1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane.

Molecular Properties

Compound Name1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane
PubChem CID157492895
Molecular FormulaC97H156N4O3S2
Molecular Weight1490.47 g/mol
Exact Mass1489.16
IUPAC Name1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane
SMILESC.C.C.C.C.C.C.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc2nc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)sc2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)cc2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)nc2c1.CC(C)(C)c1ccc2sc(C(C)(C)C)nc2c1
InChIInChI=1S/C16H22O.2C15H21NO.2C15H21NS.C14H22.7CH4/c1-15(2,3)12-7-8-13-11(9-12)10-14(17-13)16(4,5)6;1-14(2,3)10-7-8-12-11(9-10)16-13(17-12)15(4,5)6;1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;1-14(2,3)10-7-8-12-11(9-10)16-13(17-12)15(4,5)6;1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;;;;;;;/h7-10H,1-6H3;4*7-9H,1-6H3;7-10H,1-6H3;7*1H4
InChIKeyBXMKFKUNYKFWNI-UHFFFAOYSA-N
XLogP32.39
TPSA90.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001490.47
LogP ≤ 532.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane?
The IUPAC name of 1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane (CID 157492895) is 1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane.
What is the SMILES notation for 1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane?
The canonical SMILES for 1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane is C.C.C.C.C.C.C.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc2nc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)sc2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)cc2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)nc2c1.CC(C)(C)c1ccc2sc(C(C)(C)C)nc2c1.
What is the InChIKey of 1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane?
The InChIKey is BXMKFKUNYKFWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O.2C15H21NO.2C15H21NS.C14H22.7CH4/c1-15(2,3)12-7-8-13-11(9-12)10-14(17-13)16(4,5)6;1-14(2,3)10-7-8-12-11(9-10)16-13(17-12)15(4,5)6;1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;1-14(2,3)10-7-8-12-11(9-10)16-13(17-12)15(4,5)6;1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;;;;;;;/h7-10H,1-6H3;4*7-9H,1-6H3;7-10H,1-6H3;7*1H4.
What are the key properties of 1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane?
1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane has a molecular weight of 1490.47 g/mol, XLogP of 32.39, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;methane is sourced from PubChem (CID 157492895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).