1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole

C65H64N4 — CID 90985376

IUPAC1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole
SMILESCc1ccc2c(c1)nc(-c1ccccc1)n2-c1c(CC(C)(C)C)cccc1CC(C)(C)CCc1ccc2c(c1)nc(-c1ccccc1)n2-c1c(-c2ccccc2)cc(C(C)C)cc1-c1ccccc1
InChIInChI=1S/C65H64N4/c1-44(2)53-40-54(47-22-13-9-14-23-47)61(55(41-53)48-24-15-10-16-25-48)69-59-35-33-46(39-57(59)67-63(69)50-28-19-12-20-29-50)36-37-65(7,8)43-52-31-21-30-51(42-64(4,5)6)60(52)68-58-34-32-45(3)38-56(58)66-62(68)49-26-17-11-18-27-49/h9-35,38-41,44H,36-37,42-43H2,1-8H3
InChIKeyPTOFGXNGMHLBPA-UHFFFAOYSA-N
MW901.26 g/mol
LogP17.25
Rot. Bonds13

About 1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole

1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole (PubChem CID 90985376) has the molecular formula C65H64N4 and a molecular weight of 901.26 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole
PubChem CID90985376
Molecular FormulaC65H64N4
Molecular Weight901.26 g/mol
Exact Mass900.51
IUPAC Name1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole
SMILESCc1ccc2c(c1)nc(-c1ccccc1)n2-c1c(CC(C)(C)C)cccc1CC(C)(C)CCc1ccc2c(c1)nc(-c1ccccc1)n2-c1c(-c2ccccc2)cc(C(C)C)cc1-c1ccccc1
InChIInChI=1S/C65H64N4/c1-44(2)53-40-54(47-22-13-9-14-23-47)61(55(41-53)48-24-15-10-16-25-48)69-59-35-33-46(39-57(59)67-63(69)50-28-19-12-20-29-50)36-37-65(7,8)43-52-31-21-30-51(42-64(4,5)6)60(52)68-58-34-32-45(3)38-56(58)66-62(68)49-26-17-11-18-27-49/h9-35,38-41,44H,36-37,42-43H2,1-8H3
InChIKeyPTOFGXNGMHLBPA-UHFFFAOYSA-N
XLogP17.25
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.26
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-diphenylphenyl)-5-methyl-2-phenylbenzimidazole;5-methyl-2-phenyl-1-(2,4,6-triphenylphenyl)benzimidazole
CID 158707390
1-[2,6-bis(2,2-dimethylpropyl)phenyl]-2-phenylbenzimidazole;1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzimidazole;1-[2-(2,2-dimethylpropyl)phenyl]-2-phenylbenzimidazole;1-(2,6-diphenylphenyl)-2-phenylbenzimidazole;1-[2-(2-methylpropyl)phenyl]-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-1-(2-phenylphenyl)benzimidazole;2-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]benzimidazole
CID 160752314
1-[2,6-bis(2,2-dimethylpropyl)phenyl]-2-phenylbenzimidazole;1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzimidazole;1-[2-(2,2-dimethylpropyl)phenyl]-2-phenylbenzimidazole;1-[2-(2-methylpropyl)phenyl]-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]benzimidazole
CID 160853102
5-methyl-1-[2-(3-methylbutyl)phenyl]-2-phenylbenzimidazole
CID 143996063
5-methyl-1,2-diphenylbenzimidazole
CID 45104351
5-methyl-2-phenyl-1-propylbenzimidazole
CID 72721451
1-tert-butyl-5-methyl-2-phenylbenzimidazole
CID 151472435
5-methyl-2-phenyl-1-pyridin-4-ylbenzimidazole
CID 59593987
1-benzyl-5-methyl-2-(4-methylphenyl)benzimidazole
CID 12620886
1,5-dimethyl-2-phenylbenzimidazole;2-phenyl-1-(2-phenylphenyl)benzimidazole
CID 143996079
5-methyl-1-phenyl-2-propan-2-ylbenzimidazole
CID 70987216
2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176624399

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole?
The IUPAC name of 1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole (CID 90985376) is 1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole.
What is the SMILES notation for 1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole?
The canonical SMILES for 1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole is Cc1ccc2c(c1)nc(-c1ccccc1)n2-c1c(CC(C)(C)C)cccc1CC(C)(C)CCc1ccc2c(c1)nc(-c1ccccc1)n2-c1c(-c2ccccc2)cc(C(C)C)cc1-c1ccccc1.
What is the InChIKey of 1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole?
The InChIKey is PTOFGXNGMHLBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H64N4/c1-44(2)53-40-54(47-22-13-9-14-23-47)61(55(41-53)48-24-15-10-16-25-48)69-59-35-33-46(39-57(59)67-63(69)50-28-19-12-20-29-50)36-37-65(7,8)43-52-31-21-30-51(42-64(4,5)6)60(52)68-58-34-32-45(3)38-56(58)66-62(68)49-26-17-11-18-27-49/h9-35,38-41,44H,36-37,42-43H2,1-8H3.
What are the key properties of 1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole?
1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole has a molecular weight of 901.26 g/mol, XLogP of 17.25, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethylpropyl)-6-[4-[1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-phenylbenzimidazol-5-yl]-2,2-dimethylbutyl]phenyl]-5-methyl-2-phenylbenzimidazole is sourced from PubChem (CID 90985376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).