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

C46H32N2 — CID 169070456

IUPAC2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-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(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2c1[2H]
InChIInChI=1S/C46H32N2/c1-31-47-43-25-12-13-26-44(43)48(31)38-20-14-19-34(30-38)45-39-21-8-10-23-41(39)46(42-24-11-9-22-40(42)45)37-28-35(32-15-4-2-5-16-32)27-36(29-37)33-17-6-3-7-18-33/h2-30H,1H3/i8D,9D,10D,11D,21D,22D,23D,24D
InChIKeyYHNCWWZNQRDGNZ-XECNBBOISA-N
MW620.82 g/mol
LogP12.31
Rot. Bonds5

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

2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 169070456) has the molecular formula C46H32N2 and a molecular weight of 620.82 g/mol. Its IUPAC name is 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

Compound Name2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole
PubChem CID169070456
Molecular FormulaC46H32N2
Molecular Weight620.82 g/mol
Exact Mass620.31
IUPAC Name2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-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(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2c1[2H]
InChIInChI=1S/C46H32N2/c1-31-47-43-25-12-13-26-44(43)48(31)38-20-14-19-34(30-38)45-39-21-8-10-23-41(39)46(42-24-11-9-22-40(42)45)37-28-35(32-15-4-2-5-16-32)27-36(29-37)33-17-6-3-7-18-33/h2-30H,1H3/i8D,9D,10D,11D,21D,22D,23D,24D
InChIKeyYHNCWWZNQRDGNZ-XECNBBOISA-N
XLogP12.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 512.31
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-phenylanthracen-9-yl)phenyl]benzimidazole
CID 169071319
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-[3-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 170235619
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-[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-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071718
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
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
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-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169070166
1-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169070288

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole?
The IUPAC name of 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole (CID 169070456) is 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole.
What is the SMILES notation for 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole?
The canonical SMILES for 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-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(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2c1[2H].
What is the InChIKey of 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole?
The InChIKey is YHNCWWZNQRDGNZ-XECNBBOISA-N. The full InChI is InChI=1S/C46H32N2/c1-31-47-43-25-12-13-26-44(43)48(31)38-20-14-19-34(30-38)45-39-21-8-10-23-41(39)46(42-24-11-9-22-40(42)45)37-28-35(32-15-4-2-5-16-32)27-36(29-37)33-17-6-3-7-18-33/h2-30H,1H3/i8D,9D,10D,11D,21D,22D,23D,24D.
What are the key properties of 2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole?
2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 620.82 g/mol, XLogP of 12.31, 5 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-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169070456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).