1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole

C45H28N2S — CID 170236710

IUPAC1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccccc2-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C45H28N2S/c1-2-14-29(15-3-1)45-46-38-22-10-12-24-40(38)47(45)39-23-11-8-21-36(39)44-34-19-6-4-17-32(34)43(33-18-5-7-20-35(33)44)30-26-27-42-37(28-30)31-16-9-13-25-41(31)48-42/h1-28H
InChIKeyHKFMCLHQOCULAG-UHFFFAOYSA-N
MW628.80 g/mol
LogP12.70
Rot. Bonds4

About 1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole

1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole (PubChem CID 170236710) has the molecular formula C45H28N2S and a molecular weight of 628.80 g/mol. Its IUPAC name is 1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
PubChem CID170236710
Molecular FormulaC45H28N2S
Molecular Weight628.80 g/mol
Exact Mass628.20
IUPAC Name1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccccc2-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C45H28N2S/c1-2-14-29(15-3-1)45-46-38-22-10-12-24-40(38)47(45)39-23-11-8-21-36(39)44-34-19-6-4-17-32(34)43(33-18-5-7-20-35(33)44)30-26-27-42-37(28-30)31-16-9-13-25-41(31)48-42/h1-28H
InChIKeyHKFMCLHQOCULAG-UHFFFAOYSA-N
XLogP12.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 512.70
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-[2-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 166509851
1-[2-[9,10-diphenyl-6-[2-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]phenyl]-2-phenylbenzimidazole
CID 58953786
1-[2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 170235644
1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 169070276
1-(10-dibenzothiophen-2-ylanthracen-9-yl)-2-methylbenzimidazole
CID 170236799
1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071618
3-dibenzothiophen-4-yl-9-[3-[1-(2-phenylphenyl)benzimidazol-2-yl]phenyl]carbazole
CID 67816856
1-[4-(10-naphtho[1,2-b][1]benzothiol-8-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 118503706
1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071190
CID 174120506
CID 174120506
1-[10-naphthalen-1-yl-8-(2-phenylbenzimidazol-1-yl)anthracen-1-yl]-2-phenylbenzimidazole
CID 148932878
2-methyl-1-[2-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 170235498

Frequently Asked Questions

What is the IUPAC name of 1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole?
The IUPAC name of 1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole (CID 170236710) is 1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole.
What is the SMILES notation for 1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole?
The canonical SMILES for 1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole is c1ccc(-c2nc3ccccc3n2-c2ccccc2-c2c3ccccc3c(-c3ccc4sc5ccccc5c4c3)c3ccccc23)cc1.
What is the InChIKey of 1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole?
The InChIKey is HKFMCLHQOCULAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2S/c1-2-14-29(15-3-1)45-46-38-22-10-12-24-40(38)47(45)39-23-11-8-21-36(39)44-34-19-6-4-17-32(34)43(33-18-5-7-20-35(33)44)30-26-27-42-37(28-30)31-16-9-13-25-41(31)48-42/h1-28H.
What are the key properties of 1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole?
1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole has a molecular weight of 628.80 g/mol, XLogP of 12.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 170236710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).