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

C49H30N2 — CID 169070481

IUPAC1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C49H30N2/c1-2-13-32(14-3-1)49-50-44-23-10-11-24-45(44)51(49)33-27-25-31(26-28-33)46-37-17-6-8-19-39(37)48(40-20-9-7-18-38(40)46)43-30-29-42-35-16-5-4-15-34(35)36-21-12-22-41(43)47(36)42/h1-30H/i1D,2D,3D,13D,14D
InChIKeyHSHHMZVQAAWMSR-NDWIIPQNSA-N
MW651.82 g/mol
LogP13.13
Rot. Bonds4

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

1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (PubChem CID 169070481) has the molecular formula C49H30N2 and a molecular weight of 651.82 g/mol. Its IUPAC name is 1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
PubChem CID169070481
Molecular FormulaC49H30N2
Molecular Weight651.82 g/mol
Exact Mass651.27
IUPAC Name1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C49H30N2/c1-2-13-32(14-3-1)49-50-44-23-10-11-24-45(44)51(49)33-27-25-31(26-28-33)46-37-17-6-8-19-39(37)48(40-20-9-7-18-38(40)46)43-30-29-42-35-16-5-4-15-34(35)36-21-12-22-41(43)47(36)42/h1-30H/i1D,2D,3D,13D,14D
InChIKeyHSHHMZVQAAWMSR-NDWIIPQNSA-N
XLogP13.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.82
LogP ≤ 513.13
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-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 169072170
1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070408
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 169070140
1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071265
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 169071960
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole
CID 169071852
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
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071390
2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 169070976
1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 169070276
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071800
2-(10-naphthalen-1-ylanthracen-9-yl)-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071034

Frequently Asked Questions

What is the IUPAC name of 1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The IUPAC name of 1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169070481) is 1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.
What is the SMILES notation for 1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The canonical SMILES for 1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c4ccccc34)cc2)c([2H])c1[2H].
What is the InChIKey of 1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The InChIKey is HSHHMZVQAAWMSR-NDWIIPQNSA-N. The full InChI is InChI=1S/C49H30N2/c1-2-13-32(14-3-1)49-50-44-23-10-11-24-45(44)51(49)33-27-25-31(26-28-33)46-37-17-6-8-19-39(37)48(40-20-9-7-18-38(40)46)43-30-29-42-35-16-5-4-15-34(35)36-21-12-22-41(43)47(36)42/h1-30H/i1D,2D,3D,13D,14D.
What are the key properties of 1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole has a molecular weight of 651.82 g/mol, XLogP of 13.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169070481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).