2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine

C55H44N2O3 — CID 140824308

IUPAC2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine
SMILESCC(C)(C)c1ccc2c(c1)C(c1cccc(-c3cccc4oc5ccccc5c34)n1)(c1cccc(-c3cccc4oc5ccccc5c34)n1)c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C55H44N2O3/c1-53(2,3)33-27-29-45-39(31-33)55(40-32-34(54(4,5)6)28-30-46(40)60-45,49-25-13-19-41(56-49)35-17-11-23-47-51(35)37-15-7-9-21-43(37)58-47)50-26-14-20-42(57-50)36-18-12-24-48-52(36)38-16-8-10-22-44(38)59-48/h7-32H,1-6H3
InChIKeyOQTSWJPJNTVLDB-UHFFFAOYSA-N
MW780.97 g/mol
LogP14.69
Rot. Bonds4

About 2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine

2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine (PubChem CID 140824308) has the molecular formula C55H44N2O3 and a molecular weight of 780.97 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine
PubChem CID140824308
Molecular FormulaC55H44N2O3
Molecular Weight780.97 g/mol
Exact Mass780.34
IUPAC Name2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine
SMILESCC(C)(C)c1ccc2c(c1)C(c1cccc(-c3cccc4oc5ccccc5c34)n1)(c1cccc(-c3cccc4oc5ccccc5c34)n1)c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C55H44N2O3/c1-53(2,3)33-27-29-45-39(31-33)55(40-32-34(54(4,5)6)28-30-46(40)60-45,49-25-13-19-41(56-49)35-17-11-23-47-51(35)37-15-7-9-21-43(37)58-47)50-26-14-20-42(57-50)36-18-12-24-48-52(36)38-16-8-10-22-44(38)59-48/h7-32H,1-6H3
InChIKeyOQTSWJPJNTVLDB-UHFFFAOYSA-N
XLogP14.69
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.97
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine?
The IUPAC name of 2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine (CID 140824308) is 2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine.
What is the SMILES notation for 2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine?
The canonical SMILES for 2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine is CC(C)(C)c1ccc2c(c1)C(c1cccc(-c3cccc4oc5ccccc5c34)n1)(c1cccc(-c3cccc4oc5ccccc5c34)n1)c1cc(C(C)(C)C)ccc1O2.
What is the InChIKey of 2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine?
The InChIKey is OQTSWJPJNTVLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N2O3/c1-53(2,3)33-27-29-45-39(31-33)55(40-32-34(54(4,5)6)28-30-46(40)60-45,49-25-13-19-41(56-49)35-17-11-23-47-51(35)37-15-7-9-21-43(37)58-47)50-26-14-20-42(57-50)36-18-12-24-48-52(36)38-16-8-10-22-44(38)59-48/h7-32H,1-6H3.
What are the key properties of 2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine?
2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine has a molecular weight of 780.97 g/mol, XLogP of 14.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-6-[2,7-ditert-butyl-9-(6-dibenzofuran-1-yl-2-pyridinyl)xanthen-9-yl]pyridine is sourced from PubChem (CID 140824308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).