1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene

C60H90 — CID 157478652

IUPAC1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene
SMILESCC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc2ccc(C(C)(C)C)cc2c1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccccc1C(C)(C)C
InChIInChI=1S/C18H24.3C14H22/c1-17(2,3)15-9-7-13-8-10-16(18(4,5)6)12-14(13)11-15;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6/h7-12H,1-6H3;3*7-10H,1-6H3
InChIKeyBVWYRLHKJVROFC-UHFFFAOYSA-N
MW811.38 g/mol
LogP18.28
Rot. Bonds

About 1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene

1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene (PubChem CID 157478652) has the molecular formula C60H90 and a molecular weight of 811.38 g/mol. Its IUPAC name is 1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene.

Molecular Properties

Compound Name1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene
PubChem CID157478652
Molecular FormulaC60H90
Molecular Weight811.38 g/mol
Exact Mass810.70
IUPAC Name1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene
SMILESCC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc2ccc(C(C)(C)C)cc2c1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccccc1C(C)(C)C
InChIInChI=1S/C18H24.3C14H22/c1-17(2,3)15-9-7-13-8-10-16(18(4,5)6)12-14(13)11-15;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6/h7-12H,1-6H3;3*7-10H,1-6H3
InChIKeyBVWYRLHKJVROFC-UHFFFAOYSA-N
XLogP18.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.38
LogP ≤ 518.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene?
The IUPAC name of 1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene (CID 157478652) is 1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene.
What is the SMILES notation for 1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene?
The canonical SMILES for 1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene is CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc2ccc(C(C)(C)C)cc2c1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccccc1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene?
The InChIKey is BVWYRLHKJVROFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24.3C14H22/c1-17(2,3)15-9-7-13-8-10-16(18(4,5)6)12-14(13)11-15;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6/h7-12H,1-6H3;3*7-10H,1-6H3.
What are the key properties of 1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene?
1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene has a molecular weight of 811.38 g/mol, XLogP of 18.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene is sourced from PubChem (CID 157478652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).