5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine

C41H31N7OSi — CID 160861635

IUPAC5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1cccc2c1nc1n(-c3ccc4c(c3)[Si](C)(C([2H])([2H])[2H])c3cc(-n5c6ccccc6n6c7cccc(C)c7nc56)cnc3O4)c3ccccc3n21
InChIInChI=1S/C41H31N7OSi/c1-24-11-9-17-32-37(24)43-40-45(28-13-5-7-15-30(28)47(32)40)26-19-20-34-35(21-26)50(3,4)36-22-27(23-42-39(36)49-34)46-29-14-6-8-16-31(29)48-33-18-10-12-25(2)38(33)44-41(46)48/h5-23H,1-4H3/i1D3,3D3
InChIKeyIAPPXTZXJWVLAH-WTJPRRJNSA-N
MW671.87 g/mol
LogP8.12
Rot. Bonds4

About 5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine

5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine (PubChem CID 160861635) has the molecular formula C41H31N7OSi and a molecular weight of 671.87 g/mol. Its IUPAC name is 5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine.

Molecular Properties

Compound Name5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine
PubChem CID160861635
Molecular FormulaC41H31N7OSi
Molecular Weight671.87 g/mol
Exact Mass671.27
IUPAC Name5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1cccc2c1nc1n(-c3ccc4c(c3)[Si](C)(C([2H])([2H])[2H])c3cc(-n5c6ccccc6n6c7cccc(C)c7nc56)cnc3O4)c3ccccc3n21
InChIInChI=1S/C41H31N7OSi/c1-24-11-9-17-32-37(24)43-40-45(28-13-5-7-15-30(28)47(32)40)26-19-20-34-35(21-26)50(3,4)36-22-27(23-42-39(36)49-34)46-29-14-6-8-16-31(29)48-33-18-10-12-25(2)38(33)44-41(46)48/h5-23H,1-4H3/i1D3,3D3
InChIKeyIAPPXTZXJWVLAH-WTJPRRJNSA-N
XLogP8.12
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.87
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole
CID 167413378
6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
CID 137364519
6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole
CID 157127428
[10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane
CID 167413430
4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole
CID 158092786
[9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane
CID 168793001
5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 158887850
6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)thioxanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole;6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole;4-methyl-6-[6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-9,9'-spirobi[xanthene]-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 158917197
[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-diphenylsilane
CID 168793064
4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 157370253
12-methyl-4,14-bis(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-8-oxa-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene;12-methyl-4,14-bis(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-8-phenyl-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene;12-methyl-4,14-bis(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-8-thia-1,6,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11(16),12,14-heptaene;4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole;4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole
CID 160563863
4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 159308644

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine?
The IUPAC name of 5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine (CID 160861635) is 5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine.
What is the SMILES notation for 5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine?
The canonical SMILES for 5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine is [2H]C([2H])([2H])c1cccc2c1nc1n(-c3ccc4c(c3)[Si](C)(C([2H])([2H])[2H])c3cc(-n5c6ccccc6n6c7cccc(C)c7nc56)cnc3O4)c3ccccc3n21.
What is the InChIKey of 5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine?
The InChIKey is IAPPXTZXJWVLAH-WTJPRRJNSA-N. The full InChI is InChI=1S/C41H31N7OSi/c1-24-11-9-17-32-37(24)43-40-45(28-13-5-7-15-30(28)47(32)40)26-19-20-34-35(21-26)50(3,4)36-22-27(23-42-39(36)49-34)46-29-14-6-8-16-31(29)48-33-18-10-12-25(2)38(33)44-41(46)48/h5-23H,1-4H3/i1D3,3D3.
What are the key properties of 5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine?
5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine has a molecular weight of 671.87 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine is sourced from PubChem (CID 160861635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).