1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole

C192H138F3N27O6 — CID 159152449

IUPAC1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole
SMILESCCC(C)c1ccccc1-n1c(-c2cc(-c3nc4ccccc4n3-c3ccccc3C(C)CC)cc(-c3nc4ccccc4n3-c3ccccc3C(C)CC)c2)nc2ccccc21.Fc1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccc(F)cc4)cc(-c4nc5ccccc5n4-c4ccc(F)cc4)c3)nc3ccccc32)cc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccn4)cc(-c4nc5ccccc5n4-c4ccccn4)c3)nc3ccccc32)nc1.c1ccc2c(c1)nc(-c1cc(-c3nc4ccccc4n3-c3ccc4c(c3)OCO4)cc(-c3nc4ccccc4n3-c3ccc4c(c3)OCO4)c1)n2-c1ccc2c(c1)OCO2
InChIInChI=1S/C57H54N6.C48H30N6O6.C45H27F3N6.C42H27N9/c1-7-37(4)43-22-10-16-28-49(43)61-52-31-19-13-25-46(52)58-55(61)40-34-41(56-59-47-26-14-20-32-53(47)62(56)50-29-17-11-23-44(50)38(5)8-2)36-42(35-40)57-60-48-27-15-21-33-54(48)63(57)51-30-18-12-24-45(51)39(6)9-3;1-4-10-37-34(7-1)49-46(52(37)31-13-16-40-43(22-31)58-25-55-40)28-19-29(47-50-35-8-2-5-11-38(35)53(47)32-14-17-41-44(23-32)59-26-56-41)21-30(20-28)48-51-36-9-3-6-12-39(36)54(48)33-15-18-42-45(24-33)60-27-57-42;46-31-13-19-34(20-14-31)52-40-10-4-1-7-37(40)49-43(52)28-25-29(44-50-38-8-2-5-11-41(38)53(44)35-21-15-32(47)16-22-35)27-30(26-28)45-51-39-9-3-6-12-42(39)54(45)36-23-17-33(48)18-24-36;1-4-16-34-31(13-1)46-40(49(34)37-19-7-10-22-43-37)28-25-29(41-47-32-14-2-5-17-35(32)50(41)38-20-8-11-23-44-38)27-30(26-28)42-48-33-15-3-6-18-36(33)51(42)39-21-9-12-24-45-39/h10-39H,7-9H2,1-6H3;1-24H,25-27H2;1-27H;1-27H
InChIKeyKJLZLLQNHZTZJX-UHFFFAOYSA-N
MW2976.39 g/mol
LogP45.15
Rot. Bonds30

About 1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole

1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole (PubChem CID 159152449) has the molecular formula C192H138F3N27O6 and a molecular weight of 2976.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole
PubChem CID159152449
Molecular FormulaC192H138F3N27O6
Molecular Weight2976.39 g/mol
Exact Mass2974.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole
SMILESCCC(C)c1ccccc1-n1c(-c2cc(-c3nc4ccccc4n3-c3ccccc3C(C)CC)cc(-c3nc4ccccc4n3-c3ccccc3C(C)CC)c2)nc2ccccc21.Fc1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccc(F)cc4)cc(-c4nc5ccccc5n4-c4ccc(F)cc4)c3)nc3ccccc32)cc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccn4)cc(-c4nc5ccccc5n4-c4ccccn4)c3)nc3ccccc32)nc1.c1ccc2c(c1)nc(-c1cc(-c3nc4ccccc4n3-c3ccc4c(c3)OCO4)cc(-c3nc4ccccc4n3-c3ccc4c(c3)OCO4)c1)n2-c1ccc2c(c1)OCO2
InChIInChI=1S/C57H54N6.C48H30N6O6.C45H27F3N6.C42H27N9/c1-7-37(4)43-22-10-16-28-49(43)61-52-31-19-13-25-46(52)58-55(61)40-34-41(56-59-47-26-14-20-32-53(47)62(56)50-29-17-11-23-44(50)38(5)8-2)36-42(35-40)57-60-48-27-15-21-33-54(48)63(57)51-30-18-12-24-45(51)39(6)9-3;1-4-10-37-34(7-1)49-46(52(37)31-13-16-40-43(22-31)58-25-55-40)28-19-29(47-50-35-8-2-5-11-38(35)53(47)32-14-17-41-44(23-32)59-26-56-41)21-30(20-28)48-51-36-9-3-6-12-39(36)54(48)33-15-18-42-45(24-33)60-27-57-42;46-31-13-19-34(20-14-31)52-40-10-4-1-7-37(40)49-43(52)28-25-29(44-50-38-8-2-5-11-41(38)53(44)35-21-15-32(47)16-22-35)27-30(26-28)45-51-39-9-3-6-12-42(39)54(45)36-23-17-33(48)18-24-36;1-4-16-34-31(13-1)46-40(49(34)37-19-7-10-22-43-37)28-25-29(41-47-32-14-2-5-17-35(32)50(41)38-20-8-11-23-44-38)27-30(26-28)42-48-33-15-3-6-18-36(33)51(42)39-21-9-12-24-45-39/h10-39H,7-9H2,1-6H3;1-24H,25-27H2;1-27H;1-27H
InChIKeyKJLZLLQNHZTZJX-UHFFFAOYSA-N
XLogP45.15
TPSA307.89 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms228
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002976.39
LogP ≤ 545.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Analyze 1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole (CID 159152449) is 1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole is CCC(C)c1ccccc1-n1c(-c2cc(-c3nc4ccccc4n3-c3ccccc3C(C)CC)cc(-c3nc4ccccc4n3-c3ccccc3C(C)CC)c2)nc2ccccc21.Fc1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccc(F)cc4)cc(-c4nc5ccccc5n4-c4ccc(F)cc4)c3)nc3ccccc32)cc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccn4)cc(-c4nc5ccccc5n4-c4ccccn4)c3)nc3ccccc32)nc1.c1ccc2c(c1)nc(-c1cc(-c3nc4ccccc4n3-c3ccc4c(c3)OCO4)cc(-c3nc4ccccc4n3-c3ccc4c(c3)OCO4)c1)n2-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole?
The InChIKey is KJLZLLQNHZTZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54N6.C48H30N6O6.C45H27F3N6.C42H27N9/c1-7-37(4)43-22-10-16-28-49(43)61-52-31-19-13-25-46(52)58-55(61)40-34-41(56-59-47-26-14-20-32-53(47)62(56)50-29-17-11-23-44(50)38(5)8-2)36-42(35-40)57-60-48-27-15-21-33-54(48)63(57)51-30-18-12-24-45(51)39(6)9-3;1-4-10-37-34(7-1)49-46(52(37)31-13-16-40-43(22-31)58-25-55-40)28-19-29(47-50-35-8-2-5-11-38(35)53(47)32-14-17-41-44(23-32)59-26-56-41)21-30(20-28)48-51-36-9-3-6-12-39(36)54(48)33-15-18-42-45(24-33)60-27-57-42;46-31-13-19-34(20-14-31)52-40-10-4-1-7-37(40)49-43(52)28-25-29(44-50-38-8-2-5-11-41(38)53(44)35-21-15-32(47)16-22-35)27-30(26-28)45-51-39-9-3-6-12-42(39)54(45)36-23-17-33(48)18-24-36;1-4-16-34-31(13-1)46-40(49(34)37-19-7-10-22-43-37)28-25-29(41-47-32-14-2-5-17-35(32)50(41)38-20-8-11-23-44-38)27-30(26-28)42-48-33-15-3-6-18-36(33)51(42)39-21-9-12-24-45-39/h10-39H,7-9H2,1-6H3;1-24H,25-27H2;1-27H;1-27H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole?
1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole has a molecular weight of 2976.39 g/mol, XLogP of 45.15, 30 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[3,5-bis[1-(1,3-benzodioxol-5-yl)benzimidazol-2-yl]phenyl]benzimidazole;2-[3,5-bis[1-(2-butan-2-ylphenyl)benzimidazol-2-yl]phenyl]-1-(2-butan-2-ylphenyl)benzimidazole;2-[3,5-bis[1-(4-fluorophenyl)benzimidazol-2-yl]phenyl]-1-(4-fluorophenyl)benzimidazole;2-[3,5-bis(1-pyridin-2-ylbenzimidazol-2-yl)phenyl]-1-pyridin-2-ylbenzimidazole is sourced from PubChem (CID 159152449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).