1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole

C39H27N3 — CID 169071585

IUPAC1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
SMILES[2H]C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccccn4)c3)c3ccccc23)cc1
InChIInChI=1S/C39H27N3/c1-26-41-36-18-6-7-19-37(36)42(26)30-22-20-27(21-23-30)38-31-13-2-4-15-33(31)39(34-16-5-3-14-32(34)38)29-12-10-11-28(25-29)35-17-8-9-24-40-35/h2-25H,1H3/i1D3
InChIKeyFXUGDFHHYCKYNG-FIBGUPNXSA-N
MW540.68 g/mol
LogP10.04
Rot. Bonds5

About 1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole

1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole (PubChem CID 169071585) has the molecular formula C39H27N3 and a molecular weight of 540.68 g/mol. Its IUPAC name is 1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole.

Molecular Properties

Compound Name1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
PubChem CID169071585
Molecular FormulaC39H27N3
Molecular Weight540.68 g/mol
Exact Mass540.24
IUPAC Name1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
SMILES[2H]C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccccn4)c3)c3ccccc23)cc1
InChIInChI=1S/C39H27N3/c1-26-41-36-18-6-7-19-37(36)42(26)30-22-20-27(21-23-30)38-31-13-2-4-15-33(31)39(34-16-5-3-14-32(34)38)29-12-10-11-28(25-29)35-17-8-9-24-40-35/h2-25H,1H3/i1D3
InChIKeyFXUGDFHHYCKYNG-FIBGUPNXSA-N
XLogP10.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071527
2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 170236086
1-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169070288
2-methyl-1-[4-[10-[3-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 59408445
2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169071081
1-[10-(3-phenylphenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole
CID 169070200
1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071972
1-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 58898414
1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071481
1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071718
2-methyl-1-[4-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 87412320
2-methyl-1-[4-(10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 139519819

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole?
The IUPAC name of 1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole (CID 169071585) is 1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole.
What is the SMILES notation for 1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole?
The canonical SMILES for 1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole is [2H]C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccccn4)c3)c3ccccc23)cc1.
What is the InChIKey of 1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole?
The InChIKey is FXUGDFHHYCKYNG-FIBGUPNXSA-N. The full InChI is InChI=1S/C39H27N3/c1-26-41-36-18-6-7-19-37(36)42(26)30-22-20-27(21-23-30)38-31-13-2-4-15-33(31)39(34-16-5-3-14-32(34)38)29-12-10-11-28(25-29)35-17-8-9-24-40-35/h2-25H,1H3/i1D3.
What are the key properties of 1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole?
1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole has a molecular weight of 540.68 g/mol, XLogP of 10.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole is sourced from PubChem (CID 169071585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).