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

C43H28N2OS — CID 122677215

IUPAC2-([1]benzothiolo[2,3-b]pyridin-8-yl)-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc5c4oc4nc(-c6cccc7c6sc6ncccc67)ccc45)c3)cc21
InChIInChI=1S/C43H28N2OS/c1-43(2)36-17-4-3-11-29(36)30-19-18-26(24-37(30)43)25-9-5-10-27(23-25)28-12-6-13-31-33-20-21-38(45-41(33)46-39(28)31)35-15-7-14-32-34-16-8-22-44-42(34)47-40(32)35/h3-24H,1-2H3
InChIKeyBDSPJVMTYSCPQO-UHFFFAOYSA-N
MW620.78 g/mol
LogP12.05
Rot. Bonds3

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

2-([1]benzothiolo[2,3-b]pyridin-8-yl)-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 122677215) has the molecular formula C43H28N2OS and a molecular weight of 620.78 g/mol. Its IUPAC name is 2-([1]benzothiolo[2,3-b]pyridin-8-yl)-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-([1]benzothiolo[2,3-b]pyridin-8-yl)-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine
PubChem CID122677215
Molecular FormulaC43H28N2OS
Molecular Weight620.78 g/mol
Exact Mass620.19
IUPAC Name2-([1]benzothiolo[2,3-b]pyridin-8-yl)-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc5c4oc4nc(-c6cccc7c6sc6ncccc67)ccc45)c3)cc21
InChIInChI=1S/C43H28N2OS/c1-43(2)36-17-4-3-11-29(36)30-19-18-26(24-37(30)43)25-9-5-10-27(23-25)28-12-6-13-31-33-20-21-38(45-41(33)46-39(28)31)35-15-7-14-32-34-16-8-22-44-42(34)47-40(32)35/h3-24H,1-2H3
InChIKeyBDSPJVMTYSCPQO-UHFFFAOYSA-N
XLogP12.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[2,3-b]pyridin-8-yl)-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-([1]benzothiolo[2,3-b]pyridin-8-yl)-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine (CID 122677215) is 2-([1]benzothiolo[2,3-b]pyridin-8-yl)-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-([1]benzothiolo[2,3-b]pyridin-8-yl)-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-([1]benzothiolo[2,3-b]pyridin-8-yl)-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cccc5c4oc4nc(-c6cccc7c6sc6ncccc67)ccc45)c3)cc21.
What is the InChIKey of 2-([1]benzothiolo[2,3-b]pyridin-8-yl)-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is BDSPJVMTYSCPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2OS/c1-43(2)36-17-4-3-11-29(36)30-19-18-26(24-37(30)43)25-9-5-10-27(23-25)28-12-6-13-31-33-20-21-38(45-41(33)46-39(28)31)35-15-7-14-32-34-16-8-22-44-42(34)47-40(32)35/h3-24H,1-2H3.
What are the key properties of 2-([1]benzothiolo[2,3-b]pyridin-8-yl)-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine?
2-([1]benzothiolo[2,3-b]pyridin-8-yl)-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 620.78 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[2,3-b]pyridin-8-yl)-8-[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 122677215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).