1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole

C44H28N2 — CID 169071299

IUPAC1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
SMILES[2H]C([2H])([2H])c1nc2ccccc2n1-c1ccccc1-c1c2ccccc2c(-c2ccc3c4c(cccc24)-c2ccccc2-3)c2ccccc12
InChIInChI=1S/C44H28N2/c1-27-45-39-22-9-11-24-41(39)46(27)40-23-10-8-19-38(40)44-33-17-6-4-15-31(33)43(32-16-5-7-18-34(32)44)37-26-25-36-29-14-3-2-13-28(29)30-20-12-21-35(37)42(30)36/h2-26H,1H3/i1D3
InChIKeyMPUQRPGOJYLNJS-FIBGUPNXSA-N
MW587.74 g/mol
LogP11.77
Rot. Bonds4

About 1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole

1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole (PubChem CID 169071299) has the molecular formula C44H28N2 and a molecular weight of 587.74 g/mol. Its IUPAC name is 1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole.

Molecular Properties

Compound Name1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
PubChem CID169071299
Molecular FormulaC44H28N2
Molecular Weight587.74 g/mol
Exact Mass587.24
IUPAC Name1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
SMILES[2H]C([2H])([2H])c1nc2ccccc2n1-c1ccccc1-c1c2ccccc2c(-c2ccc3c4c(cccc24)-c2ccccc2-3)c2ccccc12
InChIInChI=1S/C44H28N2/c1-27-45-39-22-9-11-24-41(39)46(27)40-23-10-8-19-38(40)44-33-17-6-4-15-31(33)43(32-16-5-7-18-34(32)44)37-26-25-36-29-14-3-2-13-28(29)30-20-12-21-35(37)42(30)36/h2-26H,1H3/i1D3
InChIKeyMPUQRPGOJYLNJS-FIBGUPNXSA-N
XLogP11.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 511.77
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-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole
CID 170236099
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-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235869
2-methyl-1-[2-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 170235498
1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071539
1-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071363
1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071527
2-ethyl-1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)benzimidazole
CID 169071230
1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070481
1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 169072041
2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]benzimidazole
CID 169070907
2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070957

Frequently Asked Questions

What is the IUPAC name of 1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole?
The IUPAC name of 1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole (CID 169071299) is 1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole.
What is the SMILES notation for 1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole?
The canonical SMILES for 1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole is [2H]C([2H])([2H])c1nc2ccccc2n1-c1ccccc1-c1c2ccccc2c(-c2ccc3c4c(cccc24)-c2ccccc2-3)c2ccccc12.
What is the InChIKey of 1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole?
The InChIKey is MPUQRPGOJYLNJS-FIBGUPNXSA-N. The full InChI is InChI=1S/C44H28N2/c1-27-45-39-22-9-11-24-41(39)46(27)40-23-10-8-19-38(40)44-33-17-6-4-15-31(33)43(32-16-5-7-18-34(32)44)37-26-25-36-29-14-3-2-13-28(29)30-20-12-21-35(37)42(30)36/h2-26H,1H3/i1D3.
What are the key properties of 1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole?
1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole has a molecular weight of 587.74 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole is sourced from PubChem (CID 169071299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).