4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine

C48H41N3OS2 — CID 177293102

IUPAC4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine
SMILESCC1=C(C)N(c2c(-c3ccccc3)cccc2-c2ccccc2)CN1c1cccc(Oc2cc3c(-c4cc(C(C)(C)C)ccn4)c4sccc4cc3s2)c1
InChIInChI=1S/C48H41N3OS2/c1-31-32(2)51(46-39(33-14-8-6-9-15-33)20-13-21-40(46)34-16-10-7-11-17-34)30-50(31)37-18-12-19-38(28-37)52-44-29-41-43(54-44)26-35-23-25-53-47(35)45(41)42-27-36(22-24-49-42)48(3,4)5/h6-29H,30H2,1-5H3
InChIKeyASVXBPJPJJSXAJ-UHFFFAOYSA-N
MW740.01 g/mol
LogP14.14
Rot. Bonds7

About 4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine

4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine (PubChem CID 177293102) has the molecular formula C48H41N3OS2 and a molecular weight of 740.01 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine
PubChem CID177293102
Molecular FormulaC48H41N3OS2
Molecular Weight740.01 g/mol
Exact Mass739.27
IUPAC Name4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine
SMILESCC1=C(C)N(c2c(-c3ccccc3)cccc2-c2ccccc2)CN1c1cccc(Oc2cc3c(-c4cc(C(C)(C)C)ccn4)c4sccc4cc3s2)c1
InChIInChI=1S/C48H41N3OS2/c1-31-32(2)51(46-39(33-14-8-6-9-15-33)20-13-21-40(46)34-16-10-7-11-17-34)30-50(31)37-18-12-19-38(28-37)52-44-29-41-43(54-44)26-35-23-25-53-47(35)45(41)42-27-36(22-24-49-42)48(3,4)5/h6-29H,30H2,1-5H3
InChIKeyASVXBPJPJJSXAJ-UHFFFAOYSA-N
XLogP14.14
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.01
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole
CID 177293185
4-tert-butyl-2-[7-[3-(4,5-dimethyl-3-phenyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine
CID 177293317
1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole
CID 177293274
1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole
CID 177293339
4-tert-butyl-2-[2-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]thieno[3,2-g][1]benzothiol-4-yl]pyridine
CID 177293108
4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine
CID 177293072
1-[3-[[4-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-f][1]benzothiol-2-yl]oxy]phenyl]-3-(trideuteriomethyl)-2H-benzimidazole
CID 177293209
11-[3-[3-[4-tert-butyl-2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 176782987
16-(4-tert-butyl-2-pyridinyl)-19-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-24-thia-16-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
CID 168857606
4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3H-thieno[3,2-f][1]benzothiol-3-id-4-yl]pyridine;platinum
CID 177293154
5-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6H-benzimidazolo[1,2-c]quinazoline
CID 162771849
2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-tert-butyl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-pyridin-2-ylcarbazole
CID 168799742

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine?
The IUPAC name of 4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine (CID 177293102) is 4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine.
What is the SMILES notation for 4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine?
The canonical SMILES for 4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine is CC1=C(C)N(c2c(-c3ccccc3)cccc2-c2ccccc2)CN1c1cccc(Oc2cc3c(-c4cc(C(C)(C)C)ccn4)c4sccc4cc3s2)c1.
What is the InChIKey of 4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine?
The InChIKey is ASVXBPJPJJSXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N3OS2/c1-31-32(2)51(46-39(33-14-8-6-9-15-33)20-13-21-40(46)34-16-10-7-11-17-34)30-50(31)37-18-12-19-38(28-37)52-44-29-41-43(54-44)26-35-23-25-53-47(35)45(41)42-27-36(22-24-49-42)48(3,4)5/h6-29H,30H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine?
4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine has a molecular weight of 740.01 g/mol, XLogP of 14.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-[3-[3-(2,6-diphenylphenyl)-4,5-dimethyl-2H-imidazol-1-yl]phenoxy]thieno[2,3-f][1]benzothiol-4-yl]pyridine is sourced from PubChem (CID 177293102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).