4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline

C36H26FN3S — CID 176644086

IUPAC4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline
SMILESCC(C)(C)c1ccc(-n2c(-c3cccc4c3sc3nc5cccc(F)c5cc34)nc3c4ccccc4ccc32)cc1
InChIInChI=1S/C36H26FN3S/c1-36(2,3)22-15-17-23(18-16-22)40-31-19-14-21-8-4-5-9-24(21)32(31)39-34(40)26-11-6-10-25-27-20-28-29(37)12-7-13-30(28)38-35(27)41-33(25)26/h4-20H,1-3H3
InChIKeyFBJDWPGYZCGWLH-UHFFFAOYSA-N
MW551.69 g/mol
LogP10.20
Rot. Bonds2

About 4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline

4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline (PubChem CID 176644086) has the molecular formula C36H26FN3S and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline.

Molecular Properties

Compound Name4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline
PubChem CID176644086
Molecular FormulaC36H26FN3S
Molecular Weight551.69 g/mol
Exact Mass551.18
IUPAC Name4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline
SMILESCC(C)(C)c1ccc(-n2c(-c3cccc4c3sc3nc5cccc(F)c5cc34)nc3c4ccccc4ccc32)cc1
InChIInChI=1S/C36H26FN3S/c1-36(2,3)22-15-17-23(18-16-22)40-31-19-14-21-8-4-5-9-24(21)32(31)39-34(40)26-11-6-10-25-27-20-28-29(37)12-7-13-30(28)38-35(27)41-33(25)26/h4-20H,1-3H3
InChIKeyFBJDWPGYZCGWLH-UHFFFAOYSA-N
XLogP10.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline with MolForge

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Related Compounds

3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole
CID 156657480
2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine
CID 176644100
2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine
CID 171051802
2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole
CID 170532031
5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine
CID 176644016
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 156670264
3,6-ditert-butyl-9-[4-[4-(2,5-dinaphthalen-1-ylpyrrol-1-yl)phenyl]phenyl]carbazole
CID 58489450
1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
CID 156657761
8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 176644436
2-ethyl-3-[4-[5-(2-phenylquinazolin-4-yl)naphthalen-2-yl]phenyl]benzo[e]benzimidazole
CID 161084250
1-dibenzothiophen-2-yl-2-(6-fluoro-8-phenyldibenzothiophen-4-yl)benzimidazole
CID 156657787
8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 156669015

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline?
The IUPAC name of 4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline (CID 176644086) is 4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline.
What is the SMILES notation for 4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline?
The canonical SMILES for 4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline is CC(C)(C)c1ccc(-n2c(-c3cccc4c3sc3nc5cccc(F)c5cc34)nc3c4ccccc4ccc32)cc1.
What is the InChIKey of 4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline?
The InChIKey is FBJDWPGYZCGWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26FN3S/c1-36(2,3)22-15-17-23(18-16-22)40-31-19-14-21-8-4-5-9-24(21)32(31)39-34(40)26-11-6-10-25-27-20-28-29(37)12-7-13-30(28)38-35(27)41-33(25)26/h4-20H,1-3H3.
What are the key properties of 4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline?
4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline has a molecular weight of 551.69 g/mol, XLogP of 10.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline is sourced from PubChem (CID 176644086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).