1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole

C40H28N2 — CID 169072041

IUPAC1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4-n4c(C)nc5ccccc54)c4ccccc4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2)c([2H])c1[2H]
InChIInChI=1S/C40H28N2/c1-27-41-36-21-11-13-23-38(36)42(27)37-22-12-10-20-34(37)40-32-19-9-8-18-31(32)39(29-16-6-3-7-17-29)35-26-30(24-25-33(35)40)28-14-4-2-5-15-28/h2-26H,1H3/i2D,3D,4D,5D,6D,7D,14D,15D,16D,17D
InChIKeyUFUZHYQHMUGIDY-YCERRHCZSA-N
MW546.74 g/mol
LogP10.64
Rot. Bonds4

About 1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole

1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole (PubChem CID 169072041) has the molecular formula C40H28N2 and a molecular weight of 546.74 g/mol. Its IUPAC name is 1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
PubChem CID169072041
Molecular FormulaC40H28N2
Molecular Weight546.74 g/mol
Exact Mass546.29
IUPAC Name1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4-n4c(C)nc5ccccc54)c4ccccc4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2)c([2H])c1[2H]
InChIInChI=1S/C40H28N2/c1-27-41-36-21-11-13-23-38(36)42(27)37-22-12-10-20-34(37)40-32-19-9-8-18-31(32)39(29-16-6-3-7-17-29)35-26-30(24-25-33(35)40)28-14-4-2-5-15-28/h2-26H,1H3/i2D,3D,4D,5D,6D,7D,14D,15D,16D,17D
InChIKeyUFUZHYQHMUGIDY-YCERRHCZSA-N
XLogP10.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 510.64
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

2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169071310
2-ethyl-1-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071719
1-[2-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylbenzimidazole
CID 170235690
2-methyl-1-[2-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 170235498
1-[2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169070423
2-ethyl-1-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169071506
1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 169070276
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169072139
2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070957
1-[2-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070720
1-[2-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 169070522
2-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169072078

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole?
The IUPAC name of 1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole (CID 169072041) is 1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole?
The canonical SMILES for 1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4-n4c(C)nc5ccccc54)c4ccccc4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3c2)c([2H])c1[2H].
What is the InChIKey of 1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole?
The InChIKey is UFUZHYQHMUGIDY-YCERRHCZSA-N. The full InChI is InChI=1S/C40H28N2/c1-27-41-36-21-11-13-23-38(36)42(27)37-22-12-10-20-34(37)40-32-19-9-8-18-31(32)39(29-16-6-3-7-17-29)35-26-30(24-25-33(35)40)28-14-4-2-5-15-28/h2-26H,1H3/i2D,3D,4D,5D,6D,7D,14D,15D,16D,17D.
What are the key properties of 1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole?
1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole has a molecular weight of 546.74 g/mol, XLogP of 10.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole is sourced from PubChem (CID 169072041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).