2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole

C58H36F3N9 — CID 134169868

IUPAC2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole
SMILESFC(F)(F)c1c(-n2c(-c3ccccc3)nc3ccccc32)nc(-n2c(-c3ccccc3)nc3ccccc32)c(-n2c(-c3ccccc3)nc3ccccc32)c1-n1c(-c2ccccc2)nc2ccccc21
InChIInChI=1S/C58H36F3N9/c59-58(60,61)49-50(67-45-33-17-13-29-41(45)62-52(67)37-21-5-1-6-22-37)51(68-46-34-18-14-30-42(46)63-53(68)38-23-7-2-8-24-38)57(70-48-36-20-16-32-44(48)65-55(70)40-27-11-4-12-28-40)66-56(49)69-47-35-19-15-31-43(47)64-54(69)39-25-9-3-10-26-39/h1-36H
InChIKeyYXXXJTDZXBLGOQ-UHFFFAOYSA-N
MW915.98 g/mol
LogP14.12
Rot. Bonds8

About 2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole

2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole (PubChem CID 134169868) has the molecular formula C58H36F3N9 and a molecular weight of 915.98 g/mol. Its IUPAC name is 2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole.

Molecular Properties

Compound Name2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole
PubChem CID134169868
Molecular FormulaC58H36F3N9
Molecular Weight915.98 g/mol
Exact Mass915.30
IUPAC Name2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole
SMILESFC(F)(F)c1c(-n2c(-c3ccccc3)nc3ccccc32)nc(-n2c(-c3ccccc3)nc3ccccc32)c(-n2c(-c3ccccc3)nc3ccccc32)c1-n1c(-c2ccccc2)nc2ccccc21
InChIInChI=1S/C58H36F3N9/c59-58(60,61)49-50(67-45-33-17-13-29-41(45)62-52(67)37-21-5-1-6-22-37)51(68-46-34-18-14-30-42(46)63-53(68)38-23-7-2-8-24-38)57(70-48-36-20-16-32-44(48)65-55(70)40-27-11-4-12-28-40)66-56(49)69-47-35-19-15-31-43(47)64-54(69)39-25-9-3-10-26-39/h1-36H
InChIKeyYXXXJTDZXBLGOQ-UHFFFAOYSA-N
XLogP14.12
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.98
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole?
The IUPAC name of 2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole (CID 134169868) is 2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole.
What is the SMILES notation for 2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole?
The canonical SMILES for 2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole is FC(F)(F)c1c(-n2c(-c3ccccc3)nc3ccccc32)nc(-n2c(-c3ccccc3)nc3ccccc32)c(-n2c(-c3ccccc3)nc3ccccc32)c1-n1c(-c2ccccc2)nc2ccccc21.
What is the InChIKey of 2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole?
The InChIKey is YXXXJTDZXBLGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36F3N9/c59-58(60,61)49-50(67-45-33-17-13-29-41(45)62-52(67)37-21-5-1-6-22-37)51(68-46-34-18-14-30-42(46)63-53(68)38-23-7-2-8-24-38)57(70-48-36-20-16-32-44(48)65-55(70)40-27-11-4-12-28-40)66-56(49)69-47-35-19-15-31-43(47)64-54(69)39-25-9-3-10-26-39/h1-36H.
What are the key properties of 2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole?
2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole has a molecular weight of 915.98 g/mol, XLogP of 14.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[2,3,6-tris(2-phenylbenzimidazol-1-yl)-5-(trifluoromethyl)-4-pyridinyl]benzimidazole is sourced from PubChem (CID 134169868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).