2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole

C50H48F4N4 — CID 129174892

IUPAC2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole
SMILESCC(C)c1cc(N2C(=C3N(c4ccc(F)c(C(C)C)c4)c4ccccc4N3c3ccc(F)c(C(C)C)c3)N(c3ccc(F)c(C(C)C)c3)c3ccccc32)ccc1F
InChIInChI=1S/C50H48F4N4/c1-29(2)37-25-33(17-21-41(37)51)55-45-13-9-10-14-46(45)56(34-18-22-42(52)38(26-34)30(3)4)49(55)50-57(35-19-23-43(53)39(27-35)31(5)6)47-15-11-12-16-48(47)58(50)36-20-24-44(54)40(28-36)32(7)8/h9-32H,1-8H3
InChIKeyQLEGWZBKEVOVTP-UHFFFAOYSA-N
MW780.95 g/mol
LogP15.14
Rot. Bonds8

About 2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole

2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole (PubChem CID 129174892) has the molecular formula C50H48F4N4 and a molecular weight of 780.95 g/mol. Its IUPAC name is 2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole.

Molecular Properties

Compound Name2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole
PubChem CID129174892
Molecular FormulaC50H48F4N4
Molecular Weight780.95 g/mol
Exact Mass780.38
IUPAC Name2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole
SMILESCC(C)c1cc(N2C(=C3N(c4ccc(F)c(C(C)C)c4)c4ccccc4N3c3ccc(F)c(C(C)C)c3)N(c3ccc(F)c(C(C)C)c3)c3ccccc32)ccc1F
InChIInChI=1S/C50H48F4N4/c1-29(2)37-25-33(17-21-41(37)51)55-45-13-9-10-14-46(45)56(34-18-22-42(52)38(26-34)30(3)4)49(55)50-57(35-19-23-43(53)39(27-35)31(5)6)47-15-11-12-16-48(47)58(50)36-20-24-44(54)40(28-36)32(7)8/h9-32H,1-8H3
InChIKeyQLEGWZBKEVOVTP-UHFFFAOYSA-N
XLogP15.14
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole?
The IUPAC name of 2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole (CID 129174892) is 2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole.
What is the SMILES notation for 2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole?
The canonical SMILES for 2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole is CC(C)c1cc(N2C(=C3N(c4ccc(F)c(C(C)C)c4)c4ccccc4N3c3ccc(F)c(C(C)C)c3)N(c3ccc(F)c(C(C)C)c3)c3ccccc32)ccc1F.
What is the InChIKey of 2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole?
The InChIKey is QLEGWZBKEVOVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48F4N4/c1-29(2)37-25-33(17-21-41(37)51)55-45-13-9-10-14-46(45)56(34-18-22-42(52)38(26-34)30(3)4)49(55)50-57(35-19-23-43(53)39(27-35)31(5)6)47-15-11-12-16-48(47)58(50)36-20-24-44(54)40(28-36)32(7)8/h9-32H,1-8H3.
What are the key properties of 2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole?
2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole has a molecular weight of 780.95 g/mol, XLogP of 15.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazol-2-ylidene]-1,3-bis(4-fluoro-3-propan-2-ylphenyl)benzimidazole is sourced from PubChem (CID 129174892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).