4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole

C165H113N31 — CID 159308644

IUPAC4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(Cc7ccccn7)c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(Cc7cnccn7)c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(Cc7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(Cc7ncccn7)c6nc45)c3)c3ccccc3n21
InChIInChI=1S/C50H34N8.C39H27N7.2C38H26N8/c1-32-15-12-27-44-47(32)53-49-55(40-23-8-10-25-42(40)57(44)49)36-21-14-22-37(30-36)56-41-24-9-11-26-43(41)58-45-28-13-20-35(48(45)54-50(56)58)29-46-51-38(33-16-4-2-5-17-33)31-39(52-46)34-18-6-3-7-19-34;1-25-11-8-20-34-36(25)41-38-43(30-16-2-4-18-32(30)45(34)38)28-14-10-15-29(24-28)44-31-17-3-5-19-33(31)46-35-21-9-12-26(37(35)42-39(44)46)23-27-13-6-7-22-40-27;1-24-10-6-18-32-35(24)41-37-43(28-14-2-4-16-30(28)45(32)37)26-12-8-13-27(23-26)44-29-15-3-5-17-31(29)46-33-19-7-11-25(36(33)42-38(44)46)22-34-39-20-9-21-40-34;1-24-9-6-17-33-35(24)41-37-43(29-13-2-4-15-31(29)45(33)37)27-11-8-12-28(22-27)44-30-14-3-5-16-32(30)46-34-18-7-10-25(36(34)42-38(44)46)21-26-23-39-19-20-40-26/h2-28,30-31H,29H2,1H3;2-22,24H,23H2,1H3;2-21,23H,22H2,1H3;2-20,22-23H,21H2,1H3/i4*1D3
InChIKeyLCGBSJYEEHXEKC-SRFJBOROSA-N
MW2542.01 g/mol
LogP35.40
Rot. Bonds22

About 4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole

4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 159308644) has the molecular formula C165H113N31 and a molecular weight of 2542.01 g/mol. Its IUPAC name is 4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
PubChem CID159308644
Molecular FormulaC165H113N31
Molecular Weight2542.01 g/mol
Exact Mass2540.05
IUPAC Name4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(Cc7ccccn7)c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(Cc7cnccn7)c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(Cc7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(Cc7ncccn7)c6nc45)c3)c3ccccc3n21
InChIInChI=1S/C50H34N8.C39H27N7.2C38H26N8/c1-32-15-12-27-44-47(32)53-49-55(40-23-8-10-25-42(40)57(44)49)36-21-14-22-37(30-36)56-41-24-9-11-26-43(41)58-45-28-13-20-35(48(45)54-50(56)58)29-46-51-38(33-16-4-2-5-17-33)31-39(52-46)34-18-6-3-7-19-34;1-25-11-8-20-34-36(25)41-38-43(30-16-2-4-18-32(30)45(34)38)28-14-10-15-29(24-28)44-31-17-3-5-19-33(31)46-35-21-9-12-26(37(35)42-39(44)46)23-27-13-6-7-22-40-27;1-24-10-6-18-32-35(24)41-37-43(28-14-2-4-16-30(28)45(32)37)26-12-8-13-27(23-26)44-29-15-3-5-17-31(29)46-33-19-7-11-25(36(33)42-38(44)46)22-34-39-20-9-21-40-34;1-24-9-6-17-33-35(24)41-37-43(29-13-2-4-15-31(29)45(33)37)27-11-8-12-28(22-27)44-30-14-3-5-16-32(30)46-34-18-7-10-25(36(34)42-38(44)46)21-26-23-39-19-20-40-26/h2-28,30-31H,29H2,1H3;2-22,24H,23H2,1H3;2-21,23H,22H2,1H3;2-20,22-23H,21H2,1H3/i4*1D3
InChIKeyLCGBSJYEEHXEKC-SRFJBOROSA-N
XLogP35.40
TPSA268.07 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms196
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002542.01
LogP ≤ 535.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Analyze 4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)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-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole (CID 159308644) is 4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole is [2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(Cc7ccccn7)c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(Cc7cnccn7)c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(Cc7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6nc45)c3)c3ccccc3n21.[2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(Cc7ncccn7)c6nc45)c3)c3ccccc3n21.
What is the InChIKey of 4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is LCGBSJYEEHXEKC-SRFJBOROSA-N. The full InChI is InChI=1S/C50H34N8.C39H27N7.2C38H26N8/c1-32-15-12-27-44-47(32)53-49-55(40-23-8-10-25-42(40)57(44)49)36-21-14-22-37(30-36)56-41-24-9-11-26-43(41)58-45-28-13-20-35(48(45)54-50(56)58)29-46-51-38(33-16-4-2-5-17-33)31-39(52-46)34-18-6-3-7-19-34;1-25-11-8-20-34-36(25)41-38-43(30-16-2-4-18-32(30)45(34)38)28-14-10-15-29(24-28)44-31-17-3-5-19-33(31)46-35-21-9-12-26(37(35)42-39(44)46)23-27-13-6-7-22-40-27;1-24-10-6-18-32-35(24)41-37-43(28-14-2-4-16-30(28)45(32)37)26-12-8-13-27(23-26)44-29-15-3-5-17-31(29)46-33-19-7-11-25(36(33)42-38(44)46)22-34-39-20-9-21-40-34;1-24-9-6-17-33-35(24)41-37-43(29-13-2-4-15-31(29)45(33)37)27-11-8-12-28(22-27)44-30-14-3-5-16-32(30)46-34-18-7-10-25(36(34)42-38(44)46)21-26-23-39-19-20-40-26/h2-28,30-31H,29H2,1H3;2-22,24H,23H2,1H3;2-21,23H,22H2,1H3;2-20,22-23H,21H2,1H3/i4*1D3.
What are the key properties of 4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?
4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 2542.01 g/mol, XLogP of 35.40, 22 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 159308644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).