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

C51H32N2S — CID 169070504

IUPAC1-[3-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4cccc(-n5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])nc6ccccc65)c4)c4ccccc4c(-c4cccc5sc6ccccc6c45)c3c2)c([2H])c1[2H]
InChIInChI=1S/C51H32N2S/c1-3-15-33(16-4-1)35-29-30-40-43(32-35)49(42-24-14-28-47-50(42)41-23-9-12-27-46(41)54-47)39-22-8-7-21-38(39)48(40)36-19-13-20-37(31-36)53-45-26-11-10-25-44(45)52-51(53)34-17-5-2-6-18-34/h1-32H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
InChIKeyZOPSKJMKFSBZPE-IAYLIHTGSA-N
MW714.96 g/mol
LogP14.37
Rot. Bonds5

About 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

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 (PubChem CID 169070504) has the molecular formula C51H32N2S and a molecular weight of 714.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
PubChem CID169070504
Molecular FormulaC51H32N2S
Molecular Weight714.96 g/mol
Exact Mass714.29
IUPAC Name1-[3-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4cccc(-n5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])nc6ccccc65)c4)c4ccccc4c(-c4cccc5sc6ccccc6c45)c3c2)c([2H])c1[2H]
InChIInChI=1S/C51H32N2S/c1-3-15-33(16-4-1)35-29-30-40-43(32-35)49(42-24-14-28-47-50(42)41-23-9-12-27-46(41)54-47)39-22-8-7-21-38(39)48(40)36-19-13-20-37(31-36)53-45-26-11-10-25-44(45)52-51(53)34-17-5-2-6-18-34/h1-32H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
InChIKeyZOPSKJMKFSBZPE-IAYLIHTGSA-N
XLogP14.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.96
LogP ≤ 514.37
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-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071190
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071800
1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole
CID 170236586
1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole
CID 169070702
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169070695
1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071618
1-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole
CID 169072085
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169072139
CID 174120506
CID 174120506
2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 169070976
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole
CID 169070756
1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070222

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4cccc(-n5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])nc6ccccc65)c4)c4ccccc4c(-c4cccc5sc6ccccc6c45)c3c2)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is ZOPSKJMKFSBZPE-IAYLIHTGSA-N. The full InChI is InChI=1S/C51H32N2S/c1-3-15-33(16-4-1)35-29-30-40-43(32-35)49(42-24-14-28-47-50(42)41-23-9-12-27-46(41)54-47)39-22-8-7-21-38(39)48(40)36-19-13-20-37(31-36)53-45-26-11-10-25-44(45)52-51(53)34-17-5-2-6-18-34/h1-32H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D.
What are the key properties of 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?
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 has a molecular weight of 714.96 g/mol, XLogP of 14.37, 5 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-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169070504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).