1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole

C40H26N2S — CID 169071972

IUPAC1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
SMILES[2H]C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C40H26N2S/c1-25-41-35-15-7-8-16-36(35)42(25)28-21-18-26(19-22-28)39-30-11-2-4-13-32(30)40(33-14-5-3-12-31(33)39)27-20-23-38-34(24-27)29-10-6-9-17-37(29)43-38/h2-24H,1H3/i1D3
InChIKeyWQMSSSFNSMJXAR-FIBGUPNXSA-N
MW569.75 g/mol
LogP11.34
Rot. Bonds4

About 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole

1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole (PubChem CID 169071972) has the molecular formula C40H26N2S and a molecular weight of 569.75 g/mol. Its IUPAC name is 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
PubChem CID169071972
Molecular FormulaC40H26N2S
Molecular Weight569.75 g/mol
Exact Mass569.20
IUPAC Name1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
SMILES[2H]C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C40H26N2S/c1-25-41-35-15-7-8-16-36(35)42(25)28-21-18-26(19-22-28)39-30-11-2-4-13-32(30)40(33-14-5-3-12-31(33)39)27-20-23-38-34(24-27)29-10-6-9-17-37(29)43-38/h2-24H,1H3/i1D3
InChIKeyWQMSSSFNSMJXAR-FIBGUPNXSA-N
XLogP11.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071527
1-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-methylbenzimidazole
CID 170236799
1-[4-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]phenyl]-2-ethylbenzimidazole
CID 170236754
1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071770
2-methyl-1-[4-(10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 139519819
1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071585
1-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-6-[3-[1-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]benzimidazol-2-yl]phenyl]-2-methylbenzimidazole
CID 139519800
1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169070355
1-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169070288
2-methyl-1-[4-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 87412320
2-methyl-1-[4-[10-[3-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 59408445
1-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 58898414

Frequently Asked Questions

What is the IUPAC name of 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole?
The IUPAC name of 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole (CID 169071972) is 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole.
What is the SMILES notation for 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole?
The canonical SMILES for 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole is [2H]C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)cc1.
What is the InChIKey of 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole?
The InChIKey is WQMSSSFNSMJXAR-FIBGUPNXSA-N. The full InChI is InChI=1S/C40H26N2S/c1-25-41-35-15-7-8-16-36(35)42(25)28-21-18-26(19-22-28)39-30-11-2-4-13-32(30)40(33-14-5-3-12-31(33)39)27-20-23-38-34(24-27)29-10-6-9-17-37(29)43-38/h2-24H,1H3/i1D3.
What are the key properties of 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole?
1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole has a molecular weight of 569.75 g/mol, XLogP of 11.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole is sourced from PubChem (CID 169071972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).