2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine

C43H29NOS2 — CID 134223909

IUPAC2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine
SMILESCc1ccc2c(c1)sc1c(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4OCc4ccccc4)n3)cccc12
InChIInChI=1S/C43H29NOS2/c1-27-23-24-30-33-16-9-19-36(43(33)47-40(30)25-27)38-21-10-20-37(44-38)35-18-7-14-31(41(35)45-26-28-11-3-2-4-12-28)34-17-8-15-32-29-13-5-6-22-39(29)46-42(32)34/h2-25H,26H2,1H3
InChIKeyRDUDJSMPJBOSHR-UHFFFAOYSA-N
MW639.85 g/mol
LogP12.71
Rot. Bonds6

About 2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine

2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine (PubChem CID 134223909) has the molecular formula C43H29NOS2 and a molecular weight of 639.85 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine.

Molecular Properties

Compound Name2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine
PubChem CID134223909
Molecular FormulaC43H29NOS2
Molecular Weight639.85 g/mol
Exact Mass639.17
IUPAC Name2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine
SMILESCc1ccc2c(c1)sc1c(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4OCc4ccccc4)n3)cccc12
InChIInChI=1S/C43H29NOS2/c1-27-23-24-30-33-16-9-19-36(43(33)47-40(30)25-27)38-21-10-20-37(44-38)35-18-7-14-31(41(35)45-26-28-11-3-2-4-12-28)34-17-8-15-32-29-13-5-6-22-39(29)46-42(32)34/h2-25H,26H2,1H3
InChIKeyRDUDJSMPJBOSHR-UHFFFAOYSA-N
XLogP12.71
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.85
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine?
The IUPAC name of 2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine (CID 134223909) is 2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine.
What is the SMILES notation for 2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine?
The canonical SMILES for 2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine is Cc1ccc2c(c1)sc1c(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4OCc4ccccc4)n3)cccc12.
What is the InChIKey of 2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine?
The InChIKey is RDUDJSMPJBOSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29NOS2/c1-27-23-24-30-33-16-9-19-36(43(33)47-40(30)25-27)38-21-10-20-37(44-38)35-18-7-14-31(41(35)45-26-28-11-3-2-4-12-28)34-17-8-15-32-29-13-5-6-22-39(29)46-42(32)34/h2-25H,26H2,1H3.
What are the key properties of 2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine?
2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine has a molecular weight of 639.85 g/mol, XLogP of 12.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-4-yl-2-phenylmethoxyphenyl)-6-(7-methyldibenzothiophen-4-yl)pyridine is sourced from PubChem (CID 134223909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).