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

C40H35N3OS2 — CID 177293317

IUPAC4-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
SMILESCC1=C(C)N(c2cccc(Oc3cc4c(-c5cc(C(C)(C)C)ccn5)c5cc6sccc6cc5cc4s3)c2)CN1c1ccccc1
InChIInChI=1S/C40H35N3OS2/c1-25-26(2)43(24-42(25)30-10-7-6-8-11-30)31-12-9-13-32(21-31)44-38-23-34-37(46-38)19-28-18-27-15-17-45-36(27)22-33(28)39(34)35-20-29(14-16-41-35)40(3,4)5/h6-23H,24H2,1-5H3
InChIKeyCKPCVLBQOMPOHT-UHFFFAOYSA-N
MW637.87 g/mol
LogP11.96
Rot. Bonds5

About 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

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 (PubChem CID 177293317) has the molecular formula C40H35N3OS2 and a molecular weight of 637.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID177293317
Molecular FormulaC40H35N3OS2
Molecular Weight637.87 g/mol
Exact Mass637.22
IUPAC Name4-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
SMILESCC1=C(C)N(c2cccc(Oc3cc4c(-c5cc(C(C)(C)C)ccn5)c5cc6sccc6cc5cc4s3)c2)CN1c1ccccc1
InChIInChI=1S/C40H35N3OS2/c1-25-26(2)43(24-42(25)30-10-7-6-8-11-30)31-12-9-13-32(21-31)44-38-23-34-37(46-38)19-28-18-27-15-17-45-36(27)22-33(28)39(34)35-20-29(14-16-41-35)40(3,4)5/h6-23H,24H2,1-5H3
InChIKeyCKPCVLBQOMPOHT-UHFFFAOYSA-N
XLogP11.96
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.87
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)-2H-benzimidazole
CID 177293185
1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[3,2-g][1]benzothiol-2-yl]oxyphenyl]-3-phenyl-2H-benzimidazole
CID 177293339
1-[3-[4-(4-tert-butyl-2-pyridinyl)thieno[2,3-f][1]benzothiol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazole
CID 177293274
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
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
10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole
CID 168857572
1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole
CID 155794717
5-[3-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]-6H-benzimidazolo[1,2-c]quinazoline
CID 162771849
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-dimethyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 153490598

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C)N(c2cccc(Oc3cc4c(-c5cc(C(C)(C)C)ccn5)c5cc6sccc6cc5cc4s3)c2)CN1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is CKPCVLBQOMPOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3OS2/c1-25-26(2)43(24-42(25)30-10-7-6-8-11-30)31-12-9-13-32(21-31)44-38-23-34-37(46-38)19-28-18-27-15-17-45-36(27)22-33(28)39(34)35-20-29(14-16-41-35)40(3,4)5/h6-23H,24H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 637.87 g/mol, XLogP of 11.96, 5 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-(4,5-dimethyl-3-phenyl-2H-imidazol-1-yl)phenoxy]-[1]benzothiolo[6,5-f][1]benzothiol-9-yl]pyridine is sourced from PubChem (CID 177293317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).