2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine

C44H29NOS — CID 122677143

IUPAC2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc5c4sc4nc(-c6cccc7c6oc6ccccc67)ccc45)c3)cc21
InChIInChI=1S/C44H29NOS/c1-44(2)37-18-5-3-12-30(37)31-21-20-27(25-38(31)44)26-10-7-11-28(24-26)29-14-8-16-34-35-22-23-39(45-43(35)47-42(29)34)36-17-9-15-33-32-13-4-6-19-40(32)46-41(33)36/h3-25H,1-2H3
InChIKeyCHLGPSGIKLFUJX-UHFFFAOYSA-N
MW619.79 g/mol
LogP12.66
Rot. Bonds3

About 2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine

2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine (PubChem CID 122677143) has the molecular formula C44H29NOS and a molecular weight of 619.79 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine
PubChem CID122677143
Molecular FormulaC44H29NOS
Molecular Weight619.79 g/mol
Exact Mass619.20
IUPAC Name2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc5c4sc4nc(-c6cccc7c6oc6ccccc67)ccc45)c3)cc21
InChIInChI=1S/C44H29NOS/c1-44(2)37-18-5-3-12-30(37)31-21-20-27(25-38(31)44)26-10-7-11-28(24-26)29-14-8-16-34-35-22-23-39(45-43(35)47-42(29)34)36-17-9-15-33-32-13-4-6-19-40(32)46-41(33)36/h3-25H,1-2H3
InChIKeyCHLGPSGIKLFUJX-UHFFFAOYSA-N
XLogP12.66
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine (CID 122677143) is 2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc5c4sc4nc(-c6cccc7c6oc6ccccc67)ccc45)c3)cc21.
What is the InChIKey of 2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is CHLGPSGIKLFUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NOS/c1-44(2)37-18-5-3-12-30(37)31-21-20-27(25-38(31)44)26-10-7-11-28(24-26)29-14-8-16-34-35-22-23-39(45-43(35)47-42(29)34)36-17-9-15-33-32-13-4-6-19-40(32)46-41(33)36/h3-25H,1-2H3.
What are the key properties of 2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine?
2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 619.79 g/mol, XLogP of 12.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-4-yl-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 122677143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).