5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole

C46H41N3S — CID 140920023

IUPAC5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C(C)(C)C)ccc3c2Sc2ccccc2C3(C)C)cc1-c1cc(-n2c3ccccc3n3c4ccccc4nc23)ccc1C([2H])([2H])[2H]
InChIInChI=1S/C46H41N3S/c1-28-20-22-30(42-35(45(3,4)5)24-25-36-43(42)50-41-19-13-8-14-34(41)46(36,6)7)26-32(28)33-27-31(23-21-29(33)2)48-39-17-11-12-18-40(39)49-38-16-10-9-15-37(38)47-44(48)49/h8-27H,1-7H3/i1D3,2D3
InChIKeyNGPRDQVLMHEECH-WFGJKAKNSA-N
MW673.96 g/mol
LogP12.47
Rot. Bonds5

About 5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole

5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 140920023) has the molecular formula C46H41N3S and a molecular weight of 673.96 g/mol. Its IUPAC name is 5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole
PubChem CID140920023
Molecular FormulaC46H41N3S
Molecular Weight673.96 g/mol
Exact Mass673.34
IUPAC Name5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C(C)(C)C)ccc3c2Sc2ccccc2C3(C)C)cc1-c1cc(-n2c3ccccc3n3c4ccccc4nc23)ccc1C([2H])([2H])[2H]
InChIInChI=1S/C46H41N3S/c1-28-20-22-30(42-35(45(3,4)5)24-25-36-43(42)50-41-19-13-8-14-34(41)46(36,6)7)26-32(28)33-27-31(23-21-29(33)2)48-39-17-11-12-18-40(39)49-38-16-10-9-15-37(38)47-44(48)49/h8-27H,1-7H3/i1D3,2D3
InChIKeyNGPRDQVLMHEECH-WFGJKAKNSA-N
XLogP12.47
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.96
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140947699
5-[3-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzothiepin-1-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[4-[5-[5,5,6,6-tetramethyl-2-(trideuteriomethyl)benzo[b][1]benzoxepin-1-yl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole
CID 159754409
5-[3-[5-(3-tert-butyl-10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole;3-(1,1-dideuterioethyl)-4-[3-[5-[10,10-dimethyl-3-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole;3-(1,1-dideuterioethyl)-4-[3-[5-[9,9-dimethyl-3-(trideuteriomethyl)thioxanthen-4-yl]-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 162138232
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-[9,9-bis(trideuteriomethyl)thioxanthen-4-yl]-4-(trideuteriomethyl)phenyl]-phenyl-(trideuteriomethyl)silane
CID 168793247
5-[4-[5-(2-tert-butyl-5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140937572
5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole;3-(1-deuteriocyclopentyl)-9,9-dimethyl-4-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]xanthene;9,9-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)xanthene;3,9,9-trimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]xanthene
CID 159548130
[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9-methyl-9-(trideuteriomethyl)thioxanthen-4-yl]-diphenylsilane
CID 161076651
[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
5-[9-(9,9'-spirobi[fluorene]-3-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 174282892
4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole
CID 140947627
5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-dimethylbenzo[b][1,4]benzothiasilin-8-yl]benzimidazolo[1,2-a]benzimidazole;5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-8-yl]benzimidazolo[1,2-a]benzimidazole;5-[7-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-dimethylthioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole;5-[7-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-dimethylxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole;[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-dimethylsilane;[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-(9,9-dimethylthioxanthen-4-yl)-dimethylsilane
CID 159221313
5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-dimethylbenzo[b][1,4]benzothiasilin-6-yl]benzimidazolo[1,2-a]benzimidazole;5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-dimethylbenzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole;5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-dimethylxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole;4-[7-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3,6-ditert-butyl-9,9-dimethylxanthen-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 158909310

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole (CID 140920023) is 5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole is [2H]C([2H])([2H])c1ccc(-c2c(C(C)(C)C)ccc3c2Sc2ccccc2C3(C)C)cc1-c1cc(-n2c3ccccc3n3c4ccccc4nc23)ccc1C([2H])([2H])[2H].
What is the InChIKey of 5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is NGPRDQVLMHEECH-WFGJKAKNSA-N. The full InChI is InChI=1S/C46H41N3S/c1-28-20-22-30(42-35(45(3,4)5)24-25-36-43(42)50-41-19-13-8-14-34(41)46(36,6)7)26-32(28)33-27-31(23-21-29(33)2)48-39-17-11-12-18-40(39)49-38-16-10-9-15-37(38)47-44(48)49/h8-27H,1-7H3/i1D3,2D3.
What are the key properties of 5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole?
5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 673.96 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 140920023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).