2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole

C50H28F12N6 — CID 89369109

IUPAC2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole
SMILESFC(F)c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccc(C(F)(F)C(F)(F)F)cc4)cc(-c4nc5ccccc5n4-c4ccc(C(F)(F)C(F)(F)F)cc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C50H28F12N6/c51-43(52)28-13-19-34(20-14-28)66-40-10-4-1-7-37(40)63-44(66)29-25-30(45-64-38-8-2-5-11-41(38)67(45)35-21-15-32(16-22-35)47(53,54)49(57,58)59)27-31(26-29)46-65-39-9-3-6-12-42(39)68(46)36-23-17-33(18-24-36)48(55,56)50(60,61)62/h1-27,43H
InChIKeyDYTFMOWLVBQEJC-UHFFFAOYSA-N
MW940.79 g/mol
LogP14.95
Rot. Bonds9

About 2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole

2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole (PubChem CID 89369109) has the molecular formula C50H28F12N6 and a molecular weight of 940.79 g/mol. Its IUPAC name is 2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole
PubChem CID89369109
Molecular FormulaC50H28F12N6
Molecular Weight940.79 g/mol
Exact Mass940.22
IUPAC Name2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole
SMILESFC(F)c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccc(C(F)(F)C(F)(F)F)cc4)cc(-c4nc5ccccc5n4-c4ccc(C(F)(F)C(F)(F)F)cc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C50H28F12N6/c51-43(52)28-13-19-34(20-14-28)66-40-10-4-1-7-37(40)63-44(66)29-25-30(45-64-38-8-2-5-11-41(38)67(45)35-21-15-32(16-22-35)47(53,54)49(57,58)59)27-31(26-29)46-65-39-9-3-6-12-42(39)68(46)36-23-17-33(18-24-36)48(55,56)50(60,61)62/h1-27,43H
InChIKeyDYTFMOWLVBQEJC-UHFFFAOYSA-N
XLogP14.95
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.79
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole?
The IUPAC name of 2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole (CID 89369109) is 2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole.
What is the SMILES notation for 2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole?
The canonical SMILES for 2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole is FC(F)c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccc(C(F)(F)C(F)(F)F)cc4)cc(-c4nc5ccccc5n4-c4ccc(C(F)(F)C(F)(F)F)cc4)c3)nc3ccccc32)cc1.
What is the InChIKey of 2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole?
The InChIKey is DYTFMOWLVBQEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28F12N6/c51-43(52)28-13-19-34(20-14-28)66-40-10-4-1-7-37(40)63-44(66)29-25-30(45-64-38-8-2-5-11-41(38)67(45)35-21-15-32(16-22-35)47(53,54)49(57,58)59)27-31(26-29)46-65-39-9-3-6-12-42(39)68(46)36-23-17-33(18-24-36)48(55,56)50(60,61)62/h1-27,43H.
What are the key properties of 2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole?
2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole has a molecular weight of 940.79 g/mol, XLogP of 14.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(difluoromethyl)phenyl]benzimidazole is sourced from PubChem (CID 89369109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).