2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole

C77H54N8 — CID 140947859

IUPAC2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole
SMILES[2H]C1(c2cc3nc4n(-c5cccc(-c6c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)c5)c5ccccc5n4c3cc2-c2ncc3c(n2)nc2n(-c4ccccc4)c4ccccc4n32)CCCC1
InChIInChI=1S/C77H54N8/c1-7-28-51(29-8-1)68-69(52-30-9-2-10-31-52)71(54-34-13-4-14-35-54)73(72(55-36-15-5-16-37-55)70(68)53-32-11-3-12-33-53)56-38-25-41-58(46-56)83-63-43-22-23-44-64(63)84-66-48-60(59(50-26-19-20-27-50)47-61(66)79-76(83)84)74-78-49-67-75(80-74)81-77-82(57-39-17-6-18-40-57)62-42-21-24-45-65(62)85(67)77/h1-18,21-25,28-50H,19-20,26-27H2/i50D
InChIKeyYCGRSSYCQZFZCV-YCGMJYGPSA-N
MW1092.34 g/mol
LogP19.29
Rot. Bonds10

About 2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole

2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole (PubChem CID 140947859) has the molecular formula C77H54N8 and a molecular weight of 1092.34 g/mol. Its IUPAC name is 2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole.

Molecular Properties

Compound Name2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole
PubChem CID140947859
Molecular FormulaC77H54N8
Molecular Weight1092.34 g/mol
Exact Mass1091.45
IUPAC Name2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole
SMILES[2H]C1(c2cc3nc4n(-c5cccc(-c6c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)c5)c5ccccc5n4c3cc2-c2ncc3c(n2)nc2n(-c4ccccc4)c4ccccc4n32)CCCC1
InChIInChI=1S/C77H54N8/c1-7-28-51(29-8-1)68-69(52-30-9-2-10-31-52)71(54-34-13-4-14-35-54)73(72(55-36-15-5-16-37-55)70(68)53-32-11-3-12-33-53)56-38-25-41-58(46-56)83-63-43-22-23-44-64(63)84-66-48-60(59(50-26-19-20-27-50)47-61(66)79-76(83)84)74-78-49-67-75(80-74)81-77-82(57-39-17-6-18-40-57)62-42-21-24-45-65(62)85(67)77/h1-18,21-25,28-50H,19-20,26-27H2/i50D
InChIKeyYCGRSSYCQZFZCV-YCGMJYGPSA-N
XLogP19.29
TPSA70.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.34
LogP ≤ 519.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole with MolForge

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Related Compounds

2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole;2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-[3-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole;5-phenyl-2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole;9-phenyl-2-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 159288172
2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-(2,3,4,5,6-pentakis-phenylphenyl)benzonitrile;5-[3-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,3,5,6-tetraphenylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole;5-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole;5-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 157097381
4-phenyl-6-(3-pyridin-2-ylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 164845252
4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 139484220
4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 163648772
9-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-(1-deuteriocyclopentyl)-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;8-methyl-7-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 159113623
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazolo[1,2-a]quinazolin-5-one
CID 171448039
5-(2-phenylpyrimidin-5-yl)-2-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140948081
5-phenyl-2-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole
CID 135379189
2-(9H-fluoren-1-yl)-5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 157068240
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-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol
CID 121420257

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole?
The IUPAC name of 2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole (CID 140947859) is 2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole.
What is the SMILES notation for 2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole?
The canonical SMILES for 2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole is [2H]C1(c2cc3nc4n(-c5cccc(-c6c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)c5)c5ccccc5n4c3cc2-c2ncc3c(n2)nc2n(-c4ccccc4)c4ccccc4n32)CCCC1.
What is the InChIKey of 2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole?
The InChIKey is YCGRSSYCQZFZCV-YCGMJYGPSA-N. The full InChI is InChI=1S/C77H54N8/c1-7-28-51(29-8-1)68-69(52-30-9-2-10-31-52)71(54-34-13-4-14-35-54)73(72(55-36-15-5-16-37-55)70(68)53-32-11-3-12-33-53)56-38-25-41-58(46-56)83-63-43-22-23-44-64(63)84-66-48-60(59(50-26-19-20-27-50)47-61(66)79-76(83)84)74-78-49-67-75(80-74)81-77-82(57-39-17-6-18-40-57)62-42-21-24-45-65(62)85(67)77/h1-18,21-25,28-50H,19-20,26-27H2/i50D.
What are the key properties of 2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole?
2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole has a molecular weight of 1092.34 g/mol, XLogP of 19.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole is sourced from PubChem (CID 140947859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).