1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran

C32H30OS — CID 170102504

IUPAC1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran
SMILESCC(C)(C)c1cccc2oc3c(CC(C)(C)c4cccc5sc6ccccc6c45)cccc3c12
InChIInChI=1S/C32H30OS/c1-31(2,3)23-14-9-16-25-28(23)22-13-8-11-20(30(22)33-25)19-32(4,5)24-15-10-18-27-29(24)21-12-6-7-17-26(21)34-27/h6-18H,19H2,1-5H3
InChIKeyZVTBXSDSTWGTHH-UHFFFAOYSA-N
MW462.66 g/mol
LogP9.77
Rot. Bonds3

About 1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran

1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran (PubChem CID 170102504) has the molecular formula C32H30OS and a molecular weight of 462.66 g/mol. Its IUPAC name is 1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran.

Molecular Properties

Compound Name1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran
PubChem CID170102504
Molecular FormulaC32H30OS
Molecular Weight462.66 g/mol
Exact Mass462.20
IUPAC Name1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran
SMILESCC(C)(C)c1cccc2oc3c(CC(C)(C)c4cccc5sc6ccccc6c45)cccc3c12
InChIInChI=1S/C32H30OS/c1-31(2,3)23-14-9-16-25-28(23)22-13-8-11-20(30(22)33-25)19-32(4,5)24-15-10-18-27-29(24)21-12-6-7-17-26(21)34-27/h6-18H,19H2,1-5H3
InChIKeyZVTBXSDSTWGTHH-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 1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran?
The IUPAC name of 1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran (CID 170102504) is 1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran.
What is the SMILES notation for 1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran?
The canonical SMILES for 1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran is CC(C)(C)c1cccc2oc3c(CC(C)(C)c4cccc5sc6ccccc6c45)cccc3c12.
What is the InChIKey of 1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran?
The InChIKey is ZVTBXSDSTWGTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30OS/c1-31(2,3)23-14-9-16-25-28(23)22-13-8-11-20(30(22)33-25)19-32(4,5)24-15-10-18-27-29(24)21-12-6-7-17-26(21)34-27/h6-18H,19H2,1-5H3.
What are the key properties of 1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran?
1-tert-butyl-6-(2-dibenzothiophen-1-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 1-tert-butyl-6-(2-dibenzothiophen-1-yl-2-methylpropyl)dibenzofuran is sourced from PubChem (CID 170102504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).