2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran

C32H30OS — CID 135143716

IUPAC2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran
SMILESCC(C)(C)c1ccc2oc3cc(CC(C)(C)c4cccc5c4sc4ccccc45)ccc3c2c1
InChIInChI=1S/C32H30OS/c1-31(2,3)21-14-16-27-25(18-21)22-15-13-20(17-28(22)33-27)19-32(4,5)26-11-8-10-24-23-9-6-7-12-29(23)34-30(24)26/h6-18H,19H2,1-5H3
InChIKeyAERSHXLKODLEGM-UHFFFAOYSA-N
MW462.66 g/mol
LogP9.77
Rot. Bonds3

About 2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran

2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran (PubChem CID 135143716) has the molecular formula C32H30OS and a molecular weight of 462.66 g/mol. Its IUPAC name is 2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran.

Molecular Properties

Compound Name2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran
PubChem CID135143716
Molecular FormulaC32H30OS
Molecular Weight462.66 g/mol
Exact Mass462.20
IUPAC Name2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran
SMILESCC(C)(C)c1ccc2oc3cc(CC(C)(C)c4cccc5c4sc4ccccc45)ccc3c2c1
InChIInChI=1S/C32H30OS/c1-31(2,3)21-14-16-27-25(18-21)22-15-13-20(17-28(22)33-27)19-32(4,5)26-11-8-10-24-23-9-6-7-12-29(23)34-30(24)26/h6-18H,19H2,1-5H3
InChIKeyAERSHXLKODLEGM-UHFFFAOYSA-N
XLogP9.77
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran?
The IUPAC name of 2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran (CID 135143716) is 2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran.
What is the SMILES notation for 2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran?
The canonical SMILES for 2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran is CC(C)(C)c1ccc2oc3cc(CC(C)(C)c4cccc5c4sc4ccccc45)ccc3c2c1.
What is the InChIKey of 2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran?
The InChIKey is AERSHXLKODLEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30OS/c1-31(2,3)21-14-16-27-25(18-21)22-15-13-20(17-28(22)33-27)19-32(4,5)26-11-8-10-24-23-9-6-7-12-29(23)34-30(24)26/h6-18H,19H2,1-5H3.
What are the key properties of 2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran?
2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran has a molecular weight of 462.66 g/mol, XLogP of 9.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran is sourced from PubChem (CID 135143716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).