4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine

C35H29F2NOS — CID 170153019

IUPAC4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine
SMILESCC(C)(C)c1cc(-c2cccc3c2oc2c(-c4ccc5c(c4)S(C)(C)c4ccccc4-5)c(F)ccc23)ncc1F
InChIInChI=1S/C35H29F2NOS/c1-35(2,3)26-18-29(38-19-28(26)37)25-11-8-10-23-24-15-16-27(36)32(34(24)39-33(23)25)20-13-14-22-21-9-6-7-12-30(21)40(4,5)31(22)17-20/h6-19H,1-5H3
InChIKeySAURACVCDQORON-UHFFFAOYSA-N
MW549.69 g/mol
LogP10.35
Rot. Bonds2

About 4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine

4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine (PubChem CID 170153019) has the molecular formula C35H29F2NOS and a molecular weight of 549.69 g/mol. Its IUPAC name is 4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine
PubChem CID170153019
Molecular FormulaC35H29F2NOS
Molecular Weight549.69 g/mol
Exact Mass549.19
IUPAC Name4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine
SMILESCC(C)(C)c1cc(-c2cccc3c2oc2c(-c4ccc5c(c4)S(C)(C)c4ccccc4-5)c(F)ccc23)ncc1F
InChIInChI=1S/C35H29F2NOS/c1-35(2,3)26-18-29(38-19-28(26)37)25-11-8-10-23-24-15-16-27(36)32(34(24)39-33(23)25)20-13-14-22-21-9-6-7-12-30(21)40(4,5)31(22)17-20/h6-19H,1-5H3
InChIKeySAURACVCDQORON-UHFFFAOYSA-N
XLogP10.35
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine?
The IUPAC name of 4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine (CID 170153019) is 4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine.
What is the SMILES notation for 4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine?
The canonical SMILES for 4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine is CC(C)(C)c1cc(-c2cccc3c2oc2c(-c4ccc5c(c4)S(C)(C)c4ccccc4-5)c(F)ccc23)ncc1F.
What is the InChIKey of 4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine?
The InChIKey is SAURACVCDQORON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2NOS/c1-35(2,3)26-18-29(38-19-28(26)37)25-11-8-10-23-24-15-16-27(36)32(34(24)39-33(23)25)20-13-14-22-21-9-6-7-12-30(21)40(4,5)31(22)17-20/h6-19H,1-5H3.
What are the key properties of 4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine?
4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine has a molecular weight of 549.69 g/mol, XLogP of 10.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[6-(5,5-dimethyldibenzothiophen-3-yl)-7-fluorodibenzofuran-4-yl]-5-fluoropyridine is sourced from PubChem (CID 170153019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).