6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole

C46H43N3O — CID 140937549

IUPAC6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cc(N2C3=NC4C=CC=CC4N3c3ccccc32)ccc1-c1cc(C([2H])([2H])[2H])c(-c2cccc3c2Oc2ccccc2C(C)(C)C3(C)C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C46H43N3O/c1-28-25-31(48-40-20-11-12-21-41(40)49-39-19-10-9-18-38(39)47-44(48)49)23-24-32(28)34-26-30(3)35(27-29(34)2)33-15-14-17-37-43(33)50-42-22-13-8-16-36(42)45(4,5)46(37,6)7/h8-27,38-39H,1-7H3/i1D3,2D3,3D3
InChIKeyGZHFPIJRNSUKIS-GQALSZNTSA-N
MW662.92 g/mol
LogP11.50
Rot. Bonds6

About 6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole

6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole (PubChem CID 140937549) has the molecular formula C46H43N3O and a molecular weight of 662.92 g/mol. Its IUPAC name is 6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole
PubChem CID140937549
Molecular FormulaC46H43N3O
Molecular Weight662.92 g/mol
Exact Mass662.40
IUPAC Name6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cc(N2C3=NC4C=CC=CC4N3c3ccccc32)ccc1-c1cc(C([2H])([2H])[2H])c(-c2cccc3c2Oc2ccccc2C(C)(C)C3(C)C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C46H43N3O/c1-28-25-31(48-40-20-11-12-21-41(40)49-39-19-10-9-18-38(39)47-44(48)49)23-24-32(28)34-26-30(3)35(27-29(34)2)33-15-14-17-37-43(33)50-42-22-13-8-16-36(42)45(4,5)46(37,6)7/h8-27,38-39H,1-7H3/i1D3,2D3,3D3
InChIKeyGZHFPIJRNSUKIS-GQALSZNTSA-N
XLogP11.50
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole
CID 140920031
6-[3-(3,5-diphenylphenyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole
CID 121336184
bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane
CID 140831756
4-[4-[4-[9,9-bis(trideuteriomethyl)xanthen-4-yl]-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasiline
CID 168793202
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-methyl-phenyl-[3-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-4-(trideuteriomethyl)phenyl]silane
CID 140937535
1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine
CID 140937561
4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline
CID 174068734
4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine
CID 140831758
9-[3-[4-methyl-3-[9-methyl-9-(trideuteriomethyl)xanthen-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]carbazole
CID 158992744
9,9-dimethyl-10-[3-(3-pyridin-3-ylphenyl)phenyl]-4a,9a-dihydroacridine
CID 130326840
4-[2,4-ditert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-9,9-dimethylxanthene
CID 134165296
9,9-dimethyl-10-[3-(2-phenyl-3-pyridinyl)phenyl]-4a,9a-dihydroacridine
CID 130326838

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole (CID 140937549) is 6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole is [2H]C([2H])([2H])c1cc(N2C3=NC4C=CC=CC4N3c3ccccc32)ccc1-c1cc(C([2H])([2H])[2H])c(-c2cccc3c2Oc2ccccc2C(C)(C)C3(C)C)cc1C([2H])([2H])[2H].
What is the InChIKey of 6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole?
The InChIKey is GZHFPIJRNSUKIS-GQALSZNTSA-N. The full InChI is InChI=1S/C46H43N3O/c1-28-25-31(48-40-20-11-12-21-41(40)49-39-19-10-9-18-38(39)47-44(48)49)23-24-32(28)34-26-30(3)35(27-29(34)2)33-15-14-17-37-43(33)50-42-22-13-8-16-36(42)45(4,5)46(37,6)7/h8-27,38-39H,1-7H3/i1D3,2D3,3D3.
What are the key properties of 6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole?
6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole has a molecular weight of 662.92 g/mol, XLogP of 11.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2,5-bis(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)phenyl]-4a,11a-dihydrobenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 140937549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).