2-(2,6-ditert-butylnaphthalen-1-yl)thiophene

C22H26S — CID 169050425

IUPAC2-(2,6-ditert-butylnaphthalen-1-yl)thiophene
SMILESCC(C)(C)c1ccc2c(-c3cccs3)c(C(C)(C)C)ccc2c1
InChIInChI=1S/C22H26S/c1-21(2,3)16-10-11-17-15(14-16)9-12-18(22(4,5)6)20(17)19-8-7-13-23-19/h7-14H,1-6H3
InChIKeyKMKDZWAVWIOERM-UHFFFAOYSA-N
MW322.52 g/mol
LogP7.16
Rot. Bonds1

About 2-(2,6-ditert-butylnaphthalen-1-yl)thiophene

2-(2,6-ditert-butylnaphthalen-1-yl)thiophene (PubChem CID 169050425) has the molecular formula C22H26S and a molecular weight of 322.52 g/mol. Its IUPAC name is 2-(2,6-ditert-butylnaphthalen-1-yl)thiophene.

Molecular Properties

Compound Name2-(2,6-ditert-butylnaphthalen-1-yl)thiophene
PubChem CID169050425
Molecular FormulaC22H26S
Molecular Weight322.52 g/mol
Exact Mass322.18
IUPAC Name2-(2,6-ditert-butylnaphthalen-1-yl)thiophene
SMILESCC(C)(C)c1ccc2c(-c3cccs3)c(C(C)(C)C)ccc2c1
InChIInChI=1S/C22H26S/c1-21(2,3)16-10-11-17-15(14-16)9-12-18(22(4,5)6)20(17)19-8-7-13-23-19/h7-14H,1-6H3
InChIKeyKMKDZWAVWIOERM-UHFFFAOYSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.52
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-ditert-butylnaphthalen-1-yl)thiophene?
The IUPAC name of 2-(2,6-ditert-butylnaphthalen-1-yl)thiophene (CID 169050425) is 2-(2,6-ditert-butylnaphthalen-1-yl)thiophene.
What is the SMILES notation for 2-(2,6-ditert-butylnaphthalen-1-yl)thiophene?
The canonical SMILES for 2-(2,6-ditert-butylnaphthalen-1-yl)thiophene is CC(C)(C)c1ccc2c(-c3cccs3)c(C(C)(C)C)ccc2c1.
What is the InChIKey of 2-(2,6-ditert-butylnaphthalen-1-yl)thiophene?
The InChIKey is KMKDZWAVWIOERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26S/c1-21(2,3)16-10-11-17-15(14-16)9-12-18(22(4,5)6)20(17)19-8-7-13-23-19/h7-14H,1-6H3.
What are the key properties of 2-(2,6-ditert-butylnaphthalen-1-yl)thiophene?
2-(2,6-ditert-butylnaphthalen-1-yl)thiophene has a molecular weight of 322.52 g/mol, XLogP of 7.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-ditert-butylnaphthalen-1-yl)thiophene is sourced from PubChem (CID 169050425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).