6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole

C43H32N6O — CID 157127428

IUPAC6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole
SMILESCc1cccc2c1nc1n(-c3ccc4c(c3)C(C)(C)c3cc(-n5c6ccccc6n6c7cccc(C)c7nc56)ccc3O4)c3ccccc3n21
InChIInChI=1S/C43H32N6O/c1-25-11-9-17-35-39(25)44-41-46(31-13-5-7-15-33(31)48(35)41)27-19-21-37-29(23-27)43(3,4)30-24-28(20-22-38(30)50-37)47-32-14-6-8-16-34(32)49-36-18-10-12-26(2)40(36)45-42(47)49/h5-24H,1-4H3
InChIKeyUWUWVJJCIMUUSJ-UHFFFAOYSA-N
MW648.77 g/mol
LogP10.22
Rot. Bonds2

About 6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-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 (PubChem CID 157127428) has the molecular formula C43H32N6O and a molecular weight of 648.77 g/mol. Its IUPAC name is 6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole
PubChem CID157127428
Molecular FormulaC43H32N6O
Molecular Weight648.77 g/mol
Exact Mass648.26
IUPAC Name6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole
SMILESCc1cccc2c1nc1n(-c3ccc4c(c3)C(C)(C)c3cc(-n5c6ccccc6n6c7cccc(C)c7nc56)ccc3O4)c3ccccc3n21
InChIInChI=1S/C43H32N6O/c1-25-11-9-17-35-39(25)44-41-46(31-13-5-7-15-33(31)48(35)41)27-19-21-37-29(23-27)43(3,4)30-24-28(20-22-38(30)50-37)47-32-14-6-8-16-34(32)49-36-18-10-12-26(2)40(36)45-42(47)49/h5-24H,1-4H3
InChIKeyUWUWVJJCIMUUSJ-UHFFFAOYSA-N
XLogP10.22
TPSA53.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
5-[5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-dimethylxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140920098
5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 167413458
6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
CID 137364519
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
[9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane
CID 168793001
5-[9-(9,9'-spirobi[xanthene]-2-yl)carbazol-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 170785662
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
6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole
CID 170295075
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
3,21-bis(3-methylphenyl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene
CID 156574320

Frequently Asked Questions

What is the IUPAC name of 6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole (CID 157127428) is 6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole is Cc1cccc2c1nc1n(-c3ccc4c(c3)C(C)(C)c3cc(-n5c6ccccc6n6c7cccc(C)c7nc56)ccc3O4)c3ccccc3n21.
What is the InChIKey of 6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is UWUWVJJCIMUUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N6O/c1-25-11-9-17-35-39(25)44-41-46(31-13-5-7-15-33(31)48(35)41)27-19-21-37-29(23-27)43(3,4)30-24-28(20-22-38(30)50-37)47-32-14-6-8-16-34(32)49-36-18-10-12-26(2)40(36)45-42(47)49/h5-24H,1-4H3.
What are the key properties of 6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-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 has a molecular weight of 648.77 g/mol, XLogP of 10.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 157127428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).