1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

C45H30N2S — CID 169070355

IUPAC1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)c2ccccc12
InChIInChI=1S/C45H30N2S/c1-2-43-46-38-20-10-11-21-40(38)47(43)39-25-24-36(29-13-3-4-14-30(29)39)45-34-18-7-5-16-32(34)44(33-17-6-8-19-35(33)45)28-23-26-42-37(27-28)31-15-9-12-22-41(31)48-42/h3-27H,2H2,1H3/i1D3,2D2
InChIKeyAOCVVWUTHSVBBG-ZBJDZAJPSA-N
MW635.85 g/mol
LogP12.75
Rot. Bonds5

About 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169070355) has the molecular formula C45H30N2S and a molecular weight of 635.85 g/mol. Its IUPAC name is 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
PubChem CID169070355
Molecular FormulaC45H30N2S
Molecular Weight635.85 g/mol
Exact Mass635.24
IUPAC Name1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)c2ccccc12
InChIInChI=1S/C45H30N2S/c1-2-43-46-38-20-10-11-21-40(38)47(43)39-25-24-36(29-13-3-4-14-30(29)39)45-34-18-7-5-16-32(34)44(33-17-6-8-19-35(33)45)28-23-26-42-37(27-28)31-15-9-12-22-41(31)48-42/h3-27H,2H2,1H3/i1D3,2D2
InChIKeyAOCVVWUTHSVBBG-ZBJDZAJPSA-N
XLogP12.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071770
1-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071363
1-[4-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]phenyl]-2-ethylbenzimidazole
CID 170236754
1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071972
2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043088
1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 170236710
1-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-methylbenzimidazole
CID 170236799
1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071917
2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043037
2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070441
2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole
CID 169070132
2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043026

Frequently Asked Questions

What is the IUPAC name of 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
The IUPAC name of 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169070355) is 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.
What is the SMILES notation for 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
The canonical SMILES for 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)c2ccccc12.
What is the InChIKey of 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
The InChIKey is AOCVVWUTHSVBBG-ZBJDZAJPSA-N. The full InChI is InChI=1S/C45H30N2S/c1-2-43-46-38-20-10-11-21-40(38)47(43)39-25-24-36(29-13-3-4-14-30(29)39)45-34-18-7-5-16-32(34)44(33-17-6-8-19-35(33)45)28-23-26-42-37(27-28)31-15-9-12-22-41(31)48-42/h3-27H,2H2,1H3/i1D3,2D2.
What are the key properties of 1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole has a molecular weight of 635.85 g/mol, XLogP of 12.75, 5 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)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169070355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).