4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine

C33H29N3OS2 — CID 177293072

IUPAC4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine
SMILESCN1C=CN(c2cccc(Oc3cc4c(-c5cc(C(C)(C)C)ccn5)c5cc6sccc6cc5cc4s3)c2)C1
InChIInChI=1S/C33H29N3OS2/c1-33(2,3)23-8-10-34-28(16-23)32-26-18-29-21(9-13-38-29)14-22(26)15-30-27(32)19-31(39-30)37-25-7-5-6-24(17-25)36-12-11-35(4)20-36/h5-19H,20H2,1-4H3
InChIKeyXFIVFQYASURWJN-UHFFFAOYSA-N
MW547.75 g/mol
LogP9.60
Rot. Bonds4

About 4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine

4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine (PubChem CID 177293072) has the molecular formula C33H29N3OS2 and a molecular weight of 547.75 g/mol. Its IUPAC name is 4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine
PubChem CID177293072
Molecular FormulaC33H29N3OS2
Molecular Weight547.75 g/mol
Exact Mass547.18
IUPAC Name4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine
SMILESCN1C=CN(c2cccc(Oc3cc4c(-c5cc(C(C)(C)C)ccn5)c5cc6sccc6cc5cc4s3)c2)C1
InChIInChI=1S/C33H29N3OS2/c1-33(2,3)23-8-10-34-28(16-23)32-26-18-29-21(9-13-38-29)14-22(26)15-30-27(32)19-31(39-30)37-25-7-5-6-24(17-25)36-12-11-35(4)20-36/h5-19H,20H2,1-4H3
InChIKeyXFIVFQYASURWJN-UHFFFAOYSA-N
XLogP9.60
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.75
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole
CID 177293185
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
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
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
9-(4-tert-butyl-2-pyridinyl)-1-isocyano-7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]carbazole
CID 155636278
1-[3-[[9-(4-tert-butyl-2-pyridinyl)-8H-[1]benzothiolo[6,5-f][1]benzothiol-8-id-7-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-2-ide;platinum
CID 177293133
2-tert-butyl-7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 162274973
6-[2-(4-tert-butyl-2-pyridinyl)propan-2-yl]-2,3-dimethyl-8-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]imidazo[1,2-a]pyridine
CID 155633466
8-[2-(4-tert-butyl-2-pyridinyl)propan-2-yl]-2,3-dimethyl-6-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]imidazo[1,2-a]pyridine
CID 155633326

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine?
The IUPAC name of 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) is 4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine.
What is the SMILES notation for 4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine?
The canonical SMILES for 4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine is CN1C=CN(c2cccc(Oc3cc4c(-c5cc(C(C)(C)C)ccn5)c5cc6sccc6cc5cc4s3)c2)C1.
What is the InChIKey of 4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine?
The InChIKey is XFIVFQYASURWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3OS2/c1-33(2,3)23-8-10-34-28(16-23)32-26-18-29-21(9-13-38-29)14-22(26)15-30-27(32)19-31(39-30)37-25-7-5-6-24(17-25)36-12-11-35(4)20-36/h5-19H,20H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine?
4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine has a molecular weight of 547.75 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine is sourced from PubChem (CID 177293072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).