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

C51H36N2 — CID 169071183

IUPAC1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4ccccc4c(-c4ccc5cc(-n6c(CC)nc7ccccc76)ccc5c4)c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C51H36N2/c1-2-49-52-47-23-13-14-24-48(47)53(49)42-28-27-36-29-38(26-25-37(36)33-42)50-43-19-9-11-21-45(43)51(46-22-12-10-20-44(46)50)41-31-39(34-15-5-3-6-16-34)30-40(32-41)35-17-7-4-8-18-35/h3-33H,2H2,1H3/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D
InChIKeyKQBXKHSFKMCIOR-DURQZGORSA-N
MW686.92 g/mol
LogP13.72
Rot. Bonds6

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

1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole (PubChem CID 169071183) has the molecular formula C51H36N2 and a molecular weight of 686.92 g/mol. Its IUPAC name is 1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole.

Molecular Properties

Compound Name1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole
PubChem CID169071183
Molecular FormulaC51H36N2
Molecular Weight686.92 g/mol
Exact Mass686.35
IUPAC Name1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4ccccc4c(-c4ccc5cc(-n6c(CC)nc7ccccc76)ccc5c4)c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C51H36N2/c1-2-49-52-47-23-13-14-24-48(47)53(49)42-28-27-36-29-38(26-25-37(36)33-42)50-43-19-9-11-21-45(43)51(46-22-12-10-20-44(46)50)41-31-39(34-15-5-3-6-16-34)30-40(32-41)35-17-7-4-8-18-35/h3-33H,2H2,1H3/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D
InChIKeyKQBXKHSFKMCIOR-DURQZGORSA-N
XLogP13.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.92
LogP ≤ 513.72
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-ethyl-1-[6-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole
CID 169070387
1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-ethylbenzimidazole
CID 169070861
1-[4-[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 169070890
2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070919
2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169071344
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-[6-(9,10-diphenylanthracen-2-yl)naphthalen-2-yl]-2-ethylbenzimidazole
CID 170235698
2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071743
1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169070108
2-ethyl-1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235572
2-ethyl-1-[6-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)naphthalen-2-yl]benzimidazole
CID 166043075
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole?
The IUPAC name of 1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole (CID 169071183) is 1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole.
What is the SMILES notation for 1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole?
The canonical SMILES for 1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole is [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(-c3c4ccccc4c(-c4ccc5cc(-n6c(CC)nc7ccccc76)ccc5c4)c4ccccc34)c2)c([2H])c1[2H].
What is the InChIKey of 1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole?
The InChIKey is KQBXKHSFKMCIOR-DURQZGORSA-N. The full InChI is InChI=1S/C51H36N2/c1-2-49-52-47-23-13-14-24-48(47)53(49)42-28-27-36-29-38(26-25-37(36)33-42)50-43-19-9-11-21-45(43)51(46-22-12-10-20-44(46)50)41-31-39(34-15-5-3-6-16-34)30-40(32-41)35-17-7-4-8-18-35/h3-33H,2H2,1H3/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D.
What are the key properties of 1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole?
1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole has a molecular weight of 686.92 g/mol, XLogP of 13.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole is sourced from PubChem (CID 169071183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).