2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene

C33H48 — CID 158611419

IUPAC2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene
SMILESCC(C)(C)c1ccc2cccc(C(C)(C)C)c2c1.Cc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C18H24.C15H24/c1-17(2,3)14-11-10-13-8-7-9-16(15(13)12-14)18(4,5)6;1-11-8-9-12(14(2,3)4)10-13(11)15(5,6)7/h7-12H,1-6H3;8-10H,1-7H3
InChIKeyHWWPSWQXKMRUJF-UHFFFAOYSA-N
MW444.75 g/mol
LogP10.02
Rot. Bonds

About 2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene

2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene (PubChem CID 158611419) has the molecular formula C33H48 and a molecular weight of 444.75 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene.

Molecular Properties

Compound Name2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene
PubChem CID158611419
Molecular FormulaC33H48
Molecular Weight444.75 g/mol
Exact Mass444.38
IUPAC Name2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene
SMILESCC(C)(C)c1ccc2cccc(C(C)(C)C)c2c1.Cc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C18H24.C15H24/c1-17(2,3)14-11-10-13-8-7-9-16(15(13)12-14)18(4,5)6;1-11-8-9-12(14(2,3)4)10-13(11)15(5,6)7/h7-12H,1-6H3;8-10H,1-7H3
InChIKeyHWWPSWQXKMRUJF-UHFFFAOYSA-N
XLogP10.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene?
The IUPAC name of 2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene (CID 158611419) is 2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene.
What is the SMILES notation for 2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene?
The canonical SMILES for 2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene is CC(C)(C)c1ccc2cccc(C(C)(C)C)c2c1.Cc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene?
The InChIKey is HWWPSWQXKMRUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24.C15H24/c1-17(2,3)14-11-10-13-8-7-9-16(15(13)12-14)18(4,5)6;1-11-8-9-12(14(2,3)4)10-13(11)15(5,6)7/h7-12H,1-6H3;8-10H,1-7H3.
What are the key properties of 2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene?
2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene has a molecular weight of 444.75 g/mol, XLogP of 10.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene is sourced from PubChem (CID 158611419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).