1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole

C46H30N2S — CID 170236586

IUPAC1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1-c1cccc(-c2c3ccccc3c(-c3cccc4sc5ccccc5c34)c3cc(-c4ccccc4)ccc23)c1
InChIInChI=1S/C46H30N2S/c1-29-47-40-21-8-9-22-41(40)48(29)33-16-11-15-32(27-33)44-34-17-5-6-18-35(34)45(39-28-31(25-26-36(39)44)30-13-3-2-4-14-30)38-20-12-24-43-46(38)37-19-7-10-23-42(37)49-43/h2-28H,1H3
InChIKeyRIBWQXRQWDWOAC-UHFFFAOYSA-N
MW642.83 g/mol
LogP13.01
Rot. Bonds4

About 1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole

1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole (PubChem CID 170236586) has the molecular formula C46H30N2S and a molecular weight of 642.83 g/mol. Its IUPAC name is 1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole
PubChem CID170236586
Molecular FormulaC46H30N2S
Molecular Weight642.83 g/mol
Exact Mass642.21
IUPAC Name1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1-c1cccc(-c2c3ccccc3c(-c3cccc4sc5ccccc5c34)c3cc(-c4ccccc4)ccc23)c1
InChIInChI=1S/C46H30N2S/c1-29-47-40-21-8-9-22-41(40)48(29)33-16-11-15-32(27-33)44-34-17-5-6-18-35(34)45(39-28-31(25-26-36(39)44)30-13-3-2-4-14-30)38-20-12-24-43-46(38)37-19-7-10-23-42(37)49-43/h2-28H,1H3
InChIKeyRIBWQXRQWDWOAC-UHFFFAOYSA-N
XLogP13.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 513.01
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-[3-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070504
CID 174120506
CID 174120506
1-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)-2-ethylbenzimidazole
CID 170236506
1-[3-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 170235619
1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole
CID 169070702
CID 174120499
CID 174120499
1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071190
1-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole
CID 169072085
2-methyl-1-[4-[10-[3-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 59408445
1-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-methylbenzimidazole
CID 170236799
1-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169070288
1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071312

Frequently Asked Questions

What is the IUPAC name of 1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole?
The IUPAC name of 1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole (CID 170236586) is 1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole?
The canonical SMILES for 1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole is Cc1nc2ccccc2n1-c1cccc(-c2c3ccccc3c(-c3cccc4sc5ccccc5c34)c3cc(-c4ccccc4)ccc23)c1.
What is the InChIKey of 1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole?
The InChIKey is RIBWQXRQWDWOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2S/c1-29-47-40-21-8-9-22-41(40)48(29)33-16-11-15-32(27-33)44-34-17-5-6-18-35(34)45(39-28-31(25-26-36(39)44)30-13-3-2-4-14-30)38-20-12-24-43-46(38)37-19-7-10-23-42(37)49-43/h2-28H,1H3.
What are the key properties of 1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole?
1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole has a molecular weight of 642.83 g/mol, XLogP of 13.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole is sourced from PubChem (CID 170236586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).