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

C40H28N2 — CID 169070279

IUPAC2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-n4c(C)nc5ccccc54)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H]
InChIInChI=1S/C40H28N2/c1-27-41-37-17-9-10-18-38(37)42(27)32-25-23-31(24-26-32)40-35-15-7-5-13-33(35)39(34-14-6-8-16-36(34)40)30-21-19-29(20-22-30)28-11-3-2-4-12-28/h2-26H,1H3/i5D,6D,7D,8D,13D,14D,15D,16D
InChIKeyZXSGWVGQBKNLIC-QJHGOAIKSA-N
MW544.73 g/mol
LogP10.64
Rot. Bonds4

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

2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 169070279) has the molecular formula C40H28N2 and a molecular weight of 544.73 g/mol. Its IUPAC name is 2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

Compound Name2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
PubChem CID169070279
Molecular FormulaC40H28N2
Molecular Weight544.73 g/mol
Exact Mass544.28
IUPAC Name2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-n4c(C)nc5ccccc54)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H]
InChIInChI=1S/C40H28N2/c1-27-41-37-17-9-10-18-38(37)42(27)32-25-23-31(24-26-32)40-35-15-7-5-13-33(35)39(34-14-6-8-16-36(34)40)30-21-19-29(20-22-30)28-11-3-2-4-12-28/h2-26H,1H3/i5D,6D,7D,8D,13D,14D,15D,16D
InChIKeyZXSGWVGQBKNLIC-QJHGOAIKSA-N
XLogP10.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 510.64
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-[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-methyl-1-[4-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 87412320
2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 169071319
2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070456
1-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 58898414
2-methyl-1-[4-[10-[3-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 59408445
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 169070140
2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 169071913
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
1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071527
1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 169072144
2-methyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169071310

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole?
The IUPAC name of 2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole (CID 169070279) is 2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole.
What is the SMILES notation for 2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole?
The canonical SMILES for 2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c2c(-c3ccc(-n4c(C)nc5ccccc54)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H].
What is the InChIKey of 2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole?
The InChIKey is ZXSGWVGQBKNLIC-QJHGOAIKSA-N. The full InChI is InChI=1S/C40H28N2/c1-27-41-37-17-9-10-18-38(37)42(27)32-25-23-31(24-26-32)40-35-15-7-5-13-33(35)39(34-14-6-8-16-36(34)40)30-21-19-29(20-22-30)28-11-3-2-4-12-28/h2-26H,1H3/i5D,6D,7D,8D,13D,14D,15D,16D.
What are the key properties of 2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole?
2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 544.73 g/mol, XLogP of 10.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169070279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).