5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole

C41H28N6O — CID 167413458

IUPAC5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccc(-n3c4ccccc4n4c5ccccc5nc34)cc2Oc2ccc(-n3c4ccccc4n4c5ccccc5nc34)cc21
InChIInChI=1S/C41H28N6O/c1-41(2)27-21-19-26(45-34-16-8-10-18-36(34)47-32-14-6-4-12-30(32)43-40(45)47)24-38(27)48-37-22-20-25(23-28(37)41)44-33-15-7-9-17-35(33)46-31-13-5-3-11-29(31)42-39(44)46/h3-24H,1-2H3/i1D3,2D3
InChIKeyYIYTVWZWQDXOJG-WFGJKAKNSA-N
MW626.75 g/mol
LogP9.61
Rot. Bonds4

About 5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole

5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 167413458) has the molecular formula C41H28N6O and a molecular weight of 626.75 g/mol. Its IUPAC name is 5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
PubChem CID167413458
Molecular FormulaC41H28N6O
Molecular Weight626.75 g/mol
Exact Mass626.27
IUPAC Name5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccc(-n3c4ccccc4n4c5ccccc5nc34)cc2Oc2ccc(-n3c4ccccc4n4c5ccccc5nc34)cc21
InChIInChI=1S/C41H28N6O/c1-41(2)27-21-19-26(45-34-16-8-10-18-36(34)47-32-14-6-4-12-30(32)43-40(45)47)24-38(27)48-37-22-20-25(23-28(37)41)44-33-15-7-9-17-35(33)46-31-13-5-3-11-29(31)42-39(44)46/h3-24H,1-2H3/i1D3,2D3
InChIKeyYIYTVWZWQDXOJG-WFGJKAKNSA-N
XLogP9.61
TPSA53.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-dimethylxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140920098
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-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole
CID 157127428
5-[9-(9,9'-spirobi[xanthene]-2-yl)carbazol-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 170785662
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
5-(2-phenylbenzotriazol-5-yl)benzimidazolo[1,2-a]benzimidazole
CID 118429566
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[thioxanthene]-3-yl]benzimidazolo[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 163694632
[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-[9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenylsilane
CID 168793112
5-[9-(9,9'-spirobi[fluorene]-3-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
CID 174282892
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
[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
2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-iodobenzimidazolo[1,2-a]benzimidazole
CID 134409735

Frequently Asked Questions

What is the IUPAC name of 5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole (CID 167413458) is 5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccc(-n3c4ccccc4n4c5ccccc5nc34)cc2Oc2ccc(-n3c4ccccc4n4c5ccccc5nc34)cc21.
What is the InChIKey of 5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is YIYTVWZWQDXOJG-WFGJKAKNSA-N. The full InChI is InChI=1S/C41H28N6O/c1-41(2)27-21-19-26(45-34-16-8-10-18-36(34)47-32-14-6-4-12-30(32)43-40(45)47)24-38(27)48-37-22-20-25(23-28(37)41)44-33-15-7-9-17-35(33)46-31-13-5-3-11-29(31)42-39(44)46/h3-24H,1-2H3/i1D3,2D3.
What are the key properties of 5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole?
5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 626.75 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 167413458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).