5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole

C68H53N3S — CID 140947699

IUPAC5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
SMILESCC(C)(C)c1ccc2c(c1-c1cccc(-c3cc(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c1)Sc1ccc(-n3c4ccccc4n4c5ccccc5nc34)cc1C2(C)C
InChIInChI=1S/C68H53N3S/c1-67(2,3)53-38-39-54-65(72-60-40-37-50(42-55(60)68(54,4)5)70-58-35-20-21-36-59(58)71-57-34-19-18-33-56(57)69-66(70)71)63(53)49-32-22-31-48(41-49)52-43-51(44-23-10-6-11-24-44)61(45-25-12-7-13-26-45)64(47-29-16-9-17-30-47)62(52)46-27-14-8-15-28-46/h6-43H,1-5H3
InChIKeyKQYYSNLVVXISJK-UHFFFAOYSA-N
MW944.26 g/mol
LogP18.52
Rot. Bonds7

About 5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole

5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 140947699) has the molecular formula C68H53N3S and a molecular weight of 944.26 g/mol. Its IUPAC name is 5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
PubChem CID140947699
Molecular FormulaC68H53N3S
Molecular Weight944.26 g/mol
Exact Mass943.40
IUPAC Name5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
SMILESCC(C)(C)c1ccc2c(c1-c1cccc(-c3cc(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c1)Sc1ccc(-n3c4ccccc4n4c5ccccc5nc34)cc1C2(C)C
InChIInChI=1S/C68H53N3S/c1-67(2,3)53-38-39-54-65(72-60-40-37-50(42-55(60)68(54,4)5)70-58-35-20-21-36-59(58)71-57-34-19-18-33-56(57)69-66(70)71)63(53)49-32-22-31-48(41-49)52-43-51(44-23-10-6-11-24-44)61(45-25-12-7-13-26-45)64(47-29-16-9-17-30-47)62(52)46-27-14-8-15-28-46/h6-43H,1-5H3
InChIKeyKQYYSNLVVXISJK-UHFFFAOYSA-N
XLogP18.52
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.26
LogP ≤ 518.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[5-(3-tert-butyl-9,9-dimethylthioxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 140920023
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-[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
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
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-[5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-dimethylxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140920098
5-[4-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 170284536
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-[9-(4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinolin-8-yl)carbazol-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140932316
N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 139479683

Frequently Asked Questions

What is the IUPAC name of 5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 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) is 5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole is CC(C)(C)c1ccc2c(c1-c1cccc(-c3cc(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)c1)Sc1ccc(-n3c4ccccc4n4c5ccccc5nc34)cc1C2(C)C.
What is the InChIKey of 5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is KQYYSNLVVXISJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H53N3S/c1-67(2,3)53-38-39-54-65(72-60-40-37-50(42-55(60)68(54,4)5)70-58-35-20-21-36-59(58)71-57-34-19-18-33-56(57)69-66(70)71)63(53)49-32-22-31-48(41-49)52-43-51(44-23-10-6-11-24-44)61(45-25-12-7-13-26-45)64(47-29-16-9-17-30-47)62(52)46-27-14-8-15-28-46/h6-43H,1-5H3.
What are the key properties of 5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole?
5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 944.26 g/mol, XLogP of 18.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 140947699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).