2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine

C36H24N2O2S — CID 118081920

IUPAC2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine
SMILESCc1c(Oc2cc3c(sc4ccccc43)c(-c3ccccn3)c2C)cc2c(oc3ccccc32)c1-c1ccccn1
InChIInChI=1S/C36H24N2O2S/c1-21-30(19-25-23-11-3-5-15-29(23)40-35(25)33(21)27-13-7-9-17-37-27)39-31-20-26-24-12-4-6-16-32(24)41-36(26)34(22(31)2)28-14-8-10-18-38-28/h3-20H,1-2H3
InChIKeySBWHNPVOZFTHTK-UHFFFAOYSA-N
MW548.67 g/mol
LogP10.49
Rot. Bonds4

About 2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine

2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine (PubChem CID 118081920) has the molecular formula C36H24N2O2S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine.

Molecular Properties

Compound Name2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine
PubChem CID118081920
Molecular FormulaC36H24N2O2S
Molecular Weight548.67 g/mol
Exact Mass548.16
IUPAC Name2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine
SMILESCc1c(Oc2cc3c(sc4ccccc43)c(-c3ccccn3)c2C)cc2c(oc3ccccc32)c1-c1ccccn1
InChIInChI=1S/C36H24N2O2S/c1-21-30(19-25-23-11-3-5-15-29(23)40-35(25)33(21)27-13-7-9-17-37-27)39-31-20-26-24-12-4-6-16-32(24)41-36(26)34(22(31)2)28-14-8-10-18-38-28/h3-20H,1-2H3
InChIKeySBWHNPVOZFTHTK-UHFFFAOYSA-N
XLogP10.49
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine?
The IUPAC name of 2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine (CID 118081920) is 2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine.
What is the SMILES notation for 2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine?
The canonical SMILES for 2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine is Cc1c(Oc2cc3c(sc4ccccc43)c(-c3ccccn3)c2C)cc2c(oc3ccccc32)c1-c1ccccn1.
What is the InChIKey of 2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine?
The InChIKey is SBWHNPVOZFTHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2O2S/c1-21-30(19-25-23-11-3-5-15-29(23)40-35(25)33(21)27-13-7-9-17-37-27)39-31-20-26-24-12-4-6-16-32(24)41-36(26)34(22(31)2)28-14-8-10-18-38-28/h3-20H,1-2H3.
What are the key properties of 2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine?
2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine has a molecular weight of 548.67 g/mol, XLogP of 10.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-(3-methyl-4-pyridin-2-yldibenzofuran-2-yl)oxydibenzothiophen-4-yl]pyridine is sourced from PubChem (CID 118081920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).