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

C45H32N2 — CID 169070132

IUPAC2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccc(-n5c(CC)nc6ccccc65)c5ccccc45)c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C45H32N2/c1-2-43-46-40-25-12-13-26-42(40)47(43)41-28-27-39(33-19-6-7-20-34(33)41)45-37-23-10-8-21-35(37)44(36-22-9-11-24-38(36)45)32-18-14-17-31(29-32)30-15-4-3-5-16-30/h3-29H,2H2,1H3/i3D,4D,5D,15D,16D
InChIKeyDHOVLABWANMYBB-LKBVHHDISA-N
MW605.80 g/mol
LogP12.05
Rot. Bonds5

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

2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole (PubChem CID 169070132) has the molecular formula C45H32N2 and a molecular weight of 605.80 g/mol. Its IUPAC name is 2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole
PubChem CID169070132
Molecular FormulaC45H32N2
Molecular Weight605.80 g/mol
Exact Mass605.29
IUPAC Name2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccc(-n5c(CC)nc6ccccc65)c5ccccc45)c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C45H32N2/c1-2-43-46-40-25-12-13-26-42(40)47(43)41-28-27-39(33-19-6-7-20-34(33)41)45-37-23-10-8-21-35(37)44(36-22-9-11-24-38(36)45)32-18-14-17-31(29-32)30-15-4-3-5-16-30/h3-29H,2H2,1H3/i3D,4D,5D,15D,16D
InChIKeyDHOVLABWANMYBB-LKBVHHDISA-N
XLogP12.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 512.05
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-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070062
2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole
CID 169070877
2-ethyl-1-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071719
2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]benzimidazole
CID 169070045
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-[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-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169071506
2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070919
2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]benzimidazole
CID 169070986
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-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043088
2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169070215

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole?
The IUPAC name of 2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole (CID 169070132) is 2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccc(-n5c(CC)nc6ccccc65)c5ccccc45)c4ccccc34)c2)c([2H])c1[2H].
What is the InChIKey of 2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole?
The InChIKey is DHOVLABWANMYBB-LKBVHHDISA-N. The full InChI is InChI=1S/C45H32N2/c1-2-43-46-40-25-12-13-26-42(40)47(43)41-28-27-39(33-19-6-7-20-34(33)41)45-37-23-10-8-21-35(37)44(36-22-9-11-24-38(36)45)32-18-14-17-31(29-32)30-15-4-3-5-16-30/h3-29H,2H2,1H3/i3D,4D,5D,15D,16D.
What are the key properties of 2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole?
2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole has a molecular weight of 605.80 g/mol, XLogP of 12.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole is sourced from PubChem (CID 169070132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).