2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole

C45H30N2 — CID 169071800

IUPAC2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4cccc(-n5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])nc6ccccc65)c4)c4ccccc4c(-c4ccccc4)c3c2)c([2H])c1[2H]
InChIInChI=1S/C45H30N2/c1-4-15-31(16-5-1)34-27-28-39-40(30-34)43(32-17-6-2-7-18-32)37-23-10-11-24-38(37)44(39)35-21-14-22-36(29-35)47-42-26-13-12-25-41(42)46-45(47)33-19-8-3-9-20-33/h1-30H/i1D,3D,4D,5D,8D,9D,15D,16D,19D,20D
InChIKeyCYUOIUFXPDFXBP-CAIRVAHJSA-N
MW608.81 g/mol
LogP12.00
Rot. Bonds5

About 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole

2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole (PubChem CID 169071800) has the molecular formula C45H30N2 and a molecular weight of 608.81 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
PubChem CID169071800
Molecular FormulaC45H30N2
Molecular Weight608.81 g/mol
Exact Mass608.30
IUPAC Name2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4cccc(-n5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])nc6ccccc65)c4)c4ccccc4c(-c4ccccc4)c3c2)c([2H])c1[2H]
InChIInChI=1S/C45H30N2/c1-4-15-31(16-5-1)34-27-28-39-40(30-34)43(32-17-6-2-7-18-32)37-23-10-11-24-38(37)44(39)35-21-14-22-36(29-35)47-42-26-13-12-25-41(42)46-45(47)33-19-8-3-9-20-33/h1-30H/i1D,3D,4D,5D,8D,9D,15D,16D,19D,20D
InChIKeyCYUOIUFXPDFXBP-CAIRVAHJSA-N
XLogP12.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.81
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071190
2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 169070976
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
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
2-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole
CID 169070172
1-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070489
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 169070140
2-ethyl-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070733
1-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071529
1-naphthalen-2-yl-2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169072069

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole?
The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole (CID 169071800) is 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole.
What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole?
The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4cccc(-n5c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])nc6ccccc65)c4)c4ccccc4c(-c4ccccc4)c3c2)c([2H])c1[2H].
What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole?
The InChIKey is CYUOIUFXPDFXBP-CAIRVAHJSA-N. The full InChI is InChI=1S/C45H30N2/c1-4-15-31(16-5-1)34-27-28-39-40(30-34)43(32-17-6-2-7-18-32)37-23-10-11-24-38(37)44(39)35-21-14-22-36(29-35)47-42-26-13-12-25-41(42)46-45(47)33-19-8-3-9-20-33/h1-30H/i1D,3D,4D,5D,8D,9D,15D,16D,19D,20D.
What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole?
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole has a molecular weight of 608.81 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169071800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).