1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole

C48H32N2S — CID 156658284

IUPAC1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2cc3sc4c(-c5nc6ccccc6n5-c5c(-c6ccccc6)cccc5-c5ccccc5)cccc4c3c3ccccc23)cc1
InChIInChI=1S/C48H32N2S/c1-31-26-28-34(29-27-31)41-30-44-45(38-19-9-8-18-37(38)41)39-22-13-23-40(47(39)51-44)48-49-42-24-10-11-25-43(42)50(48)46-35(32-14-4-2-5-15-32)20-12-21-36(46)33-16-6-3-7-17-33/h2-30H,1H3/i1D3
InChIKeyXGKMGLQHUBZHPK-FIBGUPNXSA-N
MW671.88 g/mol
LogP13.52
Rot. Bonds6

About 1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole

1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole (PubChem CID 156658284) has the molecular formula C48H32N2S and a molecular weight of 671.88 g/mol. Its IUPAC name is 1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole.

Molecular Properties

Compound Name1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole
PubChem CID156658284
Molecular FormulaC48H32N2S
Molecular Weight671.88 g/mol
Exact Mass671.25
IUPAC Name1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2cc3sc4c(-c5nc6ccccc6n5-c5c(-c6ccccc6)cccc5-c5ccccc5)cccc4c3c3ccccc23)cc1
InChIInChI=1S/C48H32N2S/c1-31-26-28-34(29-27-31)41-30-44-45(38-19-9-8-18-37(38)41)39-22-13-23-40(47(39)51-44)48-49-42-24-10-11-25-43(42)50(48)46-35(32-14-4-2-5-15-32)20-12-21-36(46)33-16-6-3-7-17-33/h2-30H,1H3/i1D3
InChIKeyXGKMGLQHUBZHPK-FIBGUPNXSA-N
XLogP13.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.88
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-tert-butyl-6-phenylphenyl)-2-dibenzothiophen-4-ylbenzimidazole
CID 156657290
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole
CID 170931421
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole
CID 176814821
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
1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole
CID 171435785
2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole
CID 156657468
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 156670264
1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole
CID 147237634
2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole
CID 170532031
2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-phenylbenzimidazole
CID 152829273
1-(2,6-diphenylphenyl)-2-[7-(4-phenylphenyl)dibenzofuran-4-yl]benzimidazole
CID 156657361
1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole
CID 176814811

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole?
The IUPAC name of 1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole (CID 156658284) is 1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole.
What is the SMILES notation for 1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole?
The canonical SMILES for 1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole is [2H]C([2H])([2H])c1ccc(-c2cc3sc4c(-c5nc6ccccc6n5-c5c(-c6ccccc6)cccc5-c5ccccc5)cccc4c3c3ccccc23)cc1.
What is the InChIKey of 1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole?
The InChIKey is XGKMGLQHUBZHPK-FIBGUPNXSA-N. The full InChI is InChI=1S/C48H32N2S/c1-31-26-28-34(29-27-31)41-30-44-45(38-19-9-8-18-37(38)41)39-22-13-23-40(47(39)51-44)48-49-42-24-10-11-25-43(42)50(48)46-35(32-14-4-2-5-15-32)20-12-21-36(46)33-16-6-3-7-17-33/h2-30H,1H3/i1D3.
What are the key properties of 1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole?
1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole has a molecular weight of 671.88 g/mol, XLogP of 13.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole is sourced from PubChem (CID 156658284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).