7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole

C39H26N2O — CID 170520882

IUPAC7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole
SMILES[2H]C([2H])([2H])c1ccc2c(c1)oc1c(-c3nc4cccc(C([2H])([2H])[2H])c4n3-c3ccc4c5ccccc5c5ccccc5c4c3)cccc12
InChIInChI=1S/C39H26N2O/c1-23-17-19-31-32-14-8-15-33(38(32)42-36(31)21-23)39-40-35-16-7-9-24(2)37(35)41(39)25-18-20-30-28-12-4-3-10-26(28)27-11-5-6-13-29(27)34(30)22-25/h3-22H,1-2H3/i1D3,2D3
InChIKeyPSPHLMQQOZCBQX-WFGJKAKNSA-N
MW544.69 g/mol
LogP10.67
Rot. Bonds4

About 7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole

7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole (PubChem CID 170520882) has the molecular formula C39H26N2O and a molecular weight of 544.69 g/mol. Its IUPAC name is 7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole.

Molecular Properties

Compound Name7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole
PubChem CID170520882
Molecular FormulaC39H26N2O
Molecular Weight544.69 g/mol
Exact Mass544.24
IUPAC Name7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole
SMILES[2H]C([2H])([2H])c1ccc2c(c1)oc1c(-c3nc4cccc(C([2H])([2H])[2H])c4n3-c3ccc4c5ccccc5c5ccccc5c4c3)cccc12
InChIInChI=1S/C39H26N2O/c1-23-17-19-31-32-14-8-15-33(38(32)42-36(31)21-23)39-40-35-16-7-9-24(2)37(35)41(39)25-18-20-30-28-12-4-3-10-26(28)27-11-5-6-13-29(27)34(30)22-25/h3-22H,1-2H3/i1D3,2D3
InChIKeyPSPHLMQQOZCBQX-WFGJKAKNSA-N
XLogP10.67
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[6-(7-methyl-1-phenylimidazo[4,5-c]pyridin-2-yl)dibenzofuran-3-yl]silane
CID 164826478
7-fluoro-1-(4-phenylphenyl)-2-[7-phenyl-1-[4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]benzimidazole
CID 171435999
[6-(4,6-dimethyl-3-phenylimidazo[4,5-c]pyridin-2-yl)dibenzofuran-3-yl]-trimethylgermane
CID 164824338
4-tert-butyl-3-(4-phenylphenyl)-2-[7-(4-phenylphenyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine
CID 164826545
2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176624347
2-(7-fluorodibenzofuran-4-yl)-4-methyl-1-phenylimidazo[4,5-c]quinoline
CID 164826973
8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176817417
2-dibenzofuran-4-yl-1-(3-methylnaphthalen-2-yl)benzimidazole
CID 167339079
8-[1-(2,5-diphenylphenyl)-7-fluorobenzimidazol-2-yl]-3-[4-(trideuteriomethyl)phenyl]-[1]benzofuro[2,3-c]pyridine
CID 156668334
2-(7-fluorodibenzofuran-4-yl)-6-methyl-1-phenylimidazo[4,5-c]pyridine
CID 164827019
4-[dideuterio(phenyl)methyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
CID 162710303
2-dibenzofuran-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenanthro[9,10-d]imidazole
CID 126500681

Frequently Asked Questions

What is the IUPAC name of 7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole?
The IUPAC name of 7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole (CID 170520882) is 7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole.
What is the SMILES notation for 7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole?
The canonical SMILES for 7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole is [2H]C([2H])([2H])c1ccc2c(c1)oc1c(-c3nc4cccc(C([2H])([2H])[2H])c4n3-c3ccc4c5ccccc5c5ccccc5c4c3)cccc12.
What is the InChIKey of 7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole?
The InChIKey is PSPHLMQQOZCBQX-WFGJKAKNSA-N. The full InChI is InChI=1S/C39H26N2O/c1-23-17-19-31-32-14-8-15-33(38(32)42-36(31)21-23)39-40-35-16-7-9-24(2)37(35)41(39)25-18-20-30-28-12-4-3-10-26(28)27-11-5-6-13-29(27)34(30)22-25/h3-22H,1-2H3/i1D3,2D3.
What are the key properties of 7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole?
7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole has a molecular weight of 544.69 g/mol, XLogP of 10.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trideuteriomethyl)-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]-1-triphenylen-2-ylbenzimidazole is sourced from PubChem (CID 170520882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).