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

C34H24N2 — CID 169071319

IUPAC2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc(-n4c(C)nc5ccccc54)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C34H24N2/c1-23-35-31-20-9-10-21-32(31)36(23)26-15-11-14-25(22-26)34-29-18-7-5-16-27(29)33(24-12-3-2-4-13-24)28-17-6-8-19-30(28)34/h2-22H,1H3/i5D,6D,7D,8D,16D,17D,18D,19D
InChIKeyZZSVZDWWSXYNSO-OROYGOIVSA-N
MW468.63 g/mol
LogP8.97
Rot. Bonds3

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

2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole (PubChem CID 169071319) has the molecular formula C34H24N2 and a molecular weight of 468.63 g/mol. Its IUPAC name is 2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole
PubChem CID169071319
Molecular FormulaC34H24N2
Molecular Weight468.63 g/mol
Exact Mass468.24
IUPAC Name2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc(-n4c(C)nc5ccccc54)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C34H24N2/c1-23-35-31-20-9-10-21-32(31)36(23)26-15-11-14-25(22-26)34-29-18-7-5-16-27(29)33(24-12-3-2-4-13-24)28-17-6-8-19-30(28)34/h2-22H,1H3/i5D,6D,7D,8D,16D,17D,18D,19D
InChIKeyZZSVZDWWSXYNSO-OROYGOIVSA-N
XLogP8.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 58.97
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-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-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070458
2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070279
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
1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169070166
1-[3-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 170235619
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-methylbenzimidazole
CID 169071645
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
2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 169071913
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
2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 170236086

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole?
The IUPAC name of 2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole (CID 169071319) is 2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole?
The canonical SMILES for 2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole is [2H]c1c([2H])c([2H])c2c(-c3cccc(-n4c(C)nc5ccccc54)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].
What is the InChIKey of 2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole?
The InChIKey is ZZSVZDWWSXYNSO-OROYGOIVSA-N. The full InChI is InChI=1S/C34H24N2/c1-23-35-31-20-9-10-21-32(31)36(23)26-15-11-14-25(22-26)34-29-18-7-5-16-27(29)33(24-12-3-2-4-13-24)28-17-6-8-19-30(28)34/h2-22H,1H3/i5D,6D,7D,8D,16D,17D,18D,19D.
What are the key properties of 2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole?
2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole has a molecular weight of 468.63 g/mol, XLogP of 8.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole is sourced from PubChem (CID 169071319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).