4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole

C118H101F3N18 — CID 163444642

IUPAC4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
SMILESCC(C)(C)CCc1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(CCC(C)(C)C(F)(F)F)c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])C([2H])(C)c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])Cc1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(CC([2H])([2H])[2H])c6nc45)c3)c3ccccc3n21
InChIInChI=1S/C44H41F3N6.C38H32N6.C36H28N6/c1-42(2,3)25-23-28-13-10-21-36-38(28)48-40-50(32-17-6-8-19-34(32)52(36)40)30-15-12-16-31(27-30)51-33-18-7-9-20-35(33)53-37-22-11-14-29(39(37)49-41(51)53)24-26-43(4,5)44(45,46)47;1-23(2)27-14-10-20-33-35(27)39-37-41(29-16-5-7-18-31(29)43(33)37)25-12-9-13-26(22-25)42-30-17-6-8-19-32(30)44-34-21-11-15-28(24(3)4)36(34)40-38(42)44;1-3-23-12-9-20-31-33(23)37-35-39(27-16-5-7-18-29(27)41(31)35)25-14-11-15-26(22-25)40-28-17-6-8-19-30(28)42-32-21-10-13-24(4-2)34(32)38-36(40)42/h6-22,27H,23-26H2,1-5H3;5-24H,1-4H3;5-22H,3-4H2,1-2H3/i;1D3,2D3,3D3,23D,24D;1D3,2D3
InChIKeyBBLVJDGGEOQVQK-PWOGIYFISA-N
MW1845.33 g/mol
LogP29.40
Rot. Bonds20

About 4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole

4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 163444642) has the molecular formula C118H101F3N18 and a molecular weight of 1845.33 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
PubChem CID163444642
Molecular FormulaC118H101F3N18
Molecular Weight1845.33 g/mol
Exact Mass1843.95
IUPAC Name4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
SMILESCC(C)(C)CCc1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(CCC(C)(C)C(F)(F)F)c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])C([2H])(C)c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])Cc1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(CC([2H])([2H])[2H])c6nc45)c3)c3ccccc3n21
InChIInChI=1S/C44H41F3N6.C38H32N6.C36H28N6/c1-42(2,3)25-23-28-13-10-21-36-38(28)48-40-50(32-17-6-8-19-34(32)52(36)40)30-15-12-16-31(27-30)51-33-18-7-9-20-35(33)53-37-22-11-14-29(39(37)49-41(51)53)24-26-43(4,5)44(45,46)47;1-23(2)27-14-10-20-33-35(27)39-37-41(29-16-5-7-18-31(29)43(33)37)25-12-9-13-26(22-25)42-30-17-6-8-19-32(30)44-34-21-11-15-28(24(3)4)36(34)40-38(42)44;1-3-23-12-9-20-31-33(23)37-35-39(27-16-5-7-18-29(27)41(31)35)25-14-11-15-26(22-25)40-28-17-6-8-19-30(28)42-32-21-10-13-24(4-2)34(32)38-36(40)42/h6-22,27H,23-26H2,1-5H3;5-24H,1-4H3;5-22H,3-4H2,1-2H3/i;1D3,2D3,3D3,23D,24D;1D3,2D3
InChIKeyBBLVJDGGEOQVQK-PWOGIYFISA-N
XLogP29.40
TPSA133.38 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001845.33
LogP ≤ 529.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole (CID 163444642) is 4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole is CC(C)(C)CCc1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(CCC(C)(C)C(F)(F)F)c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])C([2H])(C)c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])Cc1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(CC([2H])([2H])[2H])c6nc45)c3)c3ccccc3n21.
What is the InChIKey of 4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is BBLVJDGGEOQVQK-PWOGIYFISA-N. The full InChI is InChI=1S/C44H41F3N6.C38H32N6.C36H28N6/c1-42(2,3)25-23-28-13-10-21-36-38(28)48-40-50(32-17-6-8-19-34(32)52(36)40)30-15-12-16-31(27-30)51-33-18-7-9-20-35(33)53-37-22-11-14-29(39(37)49-41(51)53)24-26-43(4,5)44(45,46)47;1-23(2)27-14-10-20-33-35(27)39-37-41(29-16-5-7-18-31(29)43(33)37)25-12-9-13-26(22-25)42-30-17-6-8-19-32(30)44-34-21-11-15-28(24(3)4)36(34)40-38(42)44;1-3-23-12-9-20-31-33(23)37-35-39(27-16-5-7-18-29(27)41(31)35)25-14-11-15-26(22-25)40-28-17-6-8-19-30(28)42-32-21-10-13-24(4-2)34(32)38-36(40)42/h6-22,27H,23-26H2,1-5H3;5-24H,1-4H3;5-22H,3-4H2,1-2H3/i;1D3,2D3,3D3,23D,24D;1D3,2D3.
What are the key properties of 4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?
4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 1845.33 g/mol, XLogP of 29.40, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-[3-[4-(1,1,1,2-tetradeuteriopropan-2-yl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(2,2,2-trideuterioethyl)-6-[3-[4-(2,2,2-trideuterioethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 163444642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).