4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine

C33H26FNS — CID 165170725

IUPAC4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine
SMILES[2H]C(C)(c1ccc(F)cc1)c1ccnc(-c2cccc3c2sc2cc(-c4c(C)cccc4C)ccc23)c1
InChIInChI=1S/C33H26FNS/c1-20-6-4-7-21(2)32(20)25-12-15-27-28-8-5-9-29(33(28)36-31(27)19-25)30-18-24(16-17-35-30)22(3)23-10-13-26(34)14-11-23/h4-19,22H,1-3H3/i22D
InChIKeyNZELOMXBKOGCBT-JDANMYFYSA-N
MW488.65 g/mol
LogP9.69
Rot. Bonds4

About 4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine

4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine (PubChem CID 165170725) has the molecular formula C33H26FNS and a molecular weight of 488.65 g/mol. Its IUPAC name is 4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine.

Molecular Properties

Compound Name4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine
PubChem CID165170725
Molecular FormulaC33H26FNS
Molecular Weight488.65 g/mol
Exact Mass488.18
IUPAC Name4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine
SMILES[2H]C(C)(c1ccc(F)cc1)c1ccnc(-c2cccc3c2sc2cc(-c4c(C)cccc4C)ccc23)c1
InChIInChI=1S/C33H26FNS/c1-20-6-4-7-21(2)32(20)25-12-15-27-28-8-5-9-29(33(28)36-31(27)19-25)30-18-24(16-17-35-30)22(3)23-10-13-26(34)14-11-23/h4-19,22H,1-3H3/i22D
InChIKeyNZELOMXBKOGCBT-JDANMYFYSA-N
XLogP9.69
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-deuterio-1-[2-[7-(4-fluorophenyl)dibenzothiophen-4-yl]-4-pyridinyl]ethyl]-trimethylgermane
CID 165170727
4-(2-deuteriopropan-2-yl)-2-[7-(4-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165171093
4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165170640
4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine
CID 165170853
trimethyl-[4-[6-(4-propan-2-yl-2-pyridinyl)dibenzothiophen-3-yl]phenyl]germane
CID 164832502
2-[7-(4-fluorophenyl)dibenzothiophen-4-yl]pyridine
CID 166574663
4-(2-deuteriopropan-2-yl)-2-(1-methylnaphtho[1,2-b][1]benzothiol-10-yl)pyridine
CID 165170798
4-(2-deuteriopropan-2-yl)-2-(3-fluoronaphtho[1,2-b][1]benzothiol-10-yl)pyridine
CID 165171153
4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-dibenzofuran-4-ylpyridine
CID 177279356
4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine
CID 165170907
4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 165171094
2-[8-(4-phenylphenyl)dibenzothiophen-4-yl]-4-propan-2-ylpyridine
CID 166574431

Frequently Asked Questions

What is the IUPAC name of 4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine?
The IUPAC name of 4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine (CID 165170725) is 4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine.
What is the SMILES notation for 4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine?
The canonical SMILES for 4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine is [2H]C(C)(c1ccc(F)cc1)c1ccnc(-c2cccc3c2sc2cc(-c4c(C)cccc4C)ccc23)c1.
What is the InChIKey of 4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine?
The InChIKey is NZELOMXBKOGCBT-JDANMYFYSA-N. The full InChI is InChI=1S/C33H26FNS/c1-20-6-4-7-21(2)32(20)25-12-15-27-28-8-5-9-29(33(28)36-31(27)19-25)30-18-24(16-17-35-30)22(3)23-10-13-26(34)14-11-23/h4-19,22H,1-3H3/i22D.
What are the key properties of 4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine?
4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine has a molecular weight of 488.65 g/mol, XLogP of 9.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-[7-(2,6-dimethylphenyl)dibenzothiophen-4-yl]pyridine is sourced from PubChem (CID 165170725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).