2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole

C47H34N2 — CID 169071753

IUPAC2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc(-c4cccc(-n5c(CC)nc6ccccc65)c4)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4ccccc4)c3)c2c1[2H]
InChIInChI=1S/C47H34N2/c1-2-45-48-43-27-10-11-28-44(43)49(45)38-22-14-19-35(31-38)34-18-13-21-37(30-34)47-41-25-8-6-23-39(41)46(40-24-7-9-26-42(40)47)36-20-12-17-33(29-36)32-15-4-3-5-16-32/h3-31H,2H2,1H3/i6D,7D,8D,9D,23D,24D,25D,26D
InChIKeyCVBCWMUIYQSIOV-UIIICJRWSA-N
MW634.85 g/mol
LogP12.56
Rot. Bonds6

About 2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole

2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole (PubChem CID 169071753) has the molecular formula C47H34N2 and a molecular weight of 634.85 g/mol. Its IUPAC name is 2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
PubChem CID169071753
Molecular FormulaC47H34N2
Molecular Weight634.85 g/mol
Exact Mass634.32
IUPAC Name2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc(-c4cccc(-n5c(CC)nc6ccccc65)c4)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4ccccc4)c3)c2c1[2H]
InChIInChI=1S/C47H34N2/c1-2-45-48-43-27-10-11-28-44(43)49(45)38-22-14-19-35(31-38)34-18-13-21-37(30-34)47-41-25-8-6-23-39(41)46(40-24-7-9-26-42(40)47)36-20-12-17-33(29-36)32-15-4-3-5-16-32/h3-31H,2H2,1H3/i6D,7D,8D,9D,23D,24D,25D,26D
InChIKeyCVBCWMUIYQSIOV-UIIICJRWSA-N
XLogP12.56
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.85
LogP ≤ 512.56
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-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070919
2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169070215
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
2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]benzimidazole
CID 169071735
2-ethyl-1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]benzimidazole
CID 169071912
2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070456
2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 169071319
2-ethyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]benzimidazole
CID 169072065
1-[3-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 169070693
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
1-[3-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 139394595
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 2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole?
The IUPAC name of 2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole (CID 169071753) is 2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4cccc(-n5c(CC)nc6ccccc65)c4)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4ccccc4)c3)c2c1[2H].
What is the InChIKey of 2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole?
The InChIKey is CVBCWMUIYQSIOV-UIIICJRWSA-N. The full InChI is InChI=1S/C47H34N2/c1-2-45-48-43-27-10-11-28-44(43)49(45)38-22-14-19-35(31-38)34-18-13-21-37(30-34)47-41-25-8-6-23-39(41)46(40-24-7-9-26-42(40)47)36-20-12-17-33(29-36)32-15-4-3-5-16-32/h3-31H,2H2,1H3/i6D,7D,8D,9D,23D,24D,25D,26D.
What are the key properties of 2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole?
2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole has a molecular weight of 634.85 g/mol, XLogP of 12.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole is sourced from PubChem (CID 169071753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).