2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol

C51H45F3N4O — CID 137293660

IUPAC2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cc(C(F)(F)F)cc(-c5cccc(N(c6ccccc6)c6ccccc6)c5)n4)cccc3n2-c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C51H45F3N4O/c1-49(2,3)34-29-41(47(59)42(30-34)50(4,5)6)48-56-46-40(26-17-27-45(46)58(48)38-23-14-9-15-24-38)44-32-35(51(52,53)54)31-43(55-44)33-18-16-25-39(28-33)57(36-19-10-7-11-20-36)37-21-12-8-13-22-37/h7-32,59H,1-6H3
InChIKeyQRBTXRHPYSPXFR-UHFFFAOYSA-N
MW786.94 g/mol
LogP14.21
Rot. Bonds7

About 2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol (PubChem CID 137293660) has the molecular formula C51H45F3N4O and a molecular weight of 786.94 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol
PubChem CID137293660
Molecular FormulaC51H45F3N4O
Molecular Weight786.94 g/mol
Exact Mass786.35
IUPAC Name2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cc(C(F)(F)F)cc(-c5cccc(N(c6ccccc6)c6ccccc6)c5)n4)cccc3n2-c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C51H45F3N4O/c1-49(2,3)34-29-41(47(59)42(30-34)50(4,5)6)48-56-46-40(26-17-27-45(46)58(48)38-23-14-9-15-24-38)44-32-35(51(52,53)54)31-43(55-44)33-18-16-25-39(28-33)57(36-19-10-7-11-20-36)37-21-12-8-13-22-37/h7-32,59H,1-6H3
InChIKeyQRBTXRHPYSPXFR-UHFFFAOYSA-N
XLogP14.21
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.94
LogP ≤ 514.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol (CID 137293660) is 2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cc(C(F)(F)F)cc(-c5cccc(N(c6ccccc6)c6ccccc6)c5)n4)cccc3n2-c2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol?
The InChIKey is QRBTXRHPYSPXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45F3N4O/c1-49(2,3)34-29-41(47(59)42(30-34)50(4,5)6)48-56-46-40(26-17-27-45(46)58(48)38-23-14-9-15-24-38)44-32-35(51(52,53)54)31-43(55-44)33-18-16-25-39(28-33)57(36-19-10-7-11-20-36)37-21-12-8-13-22-37/h7-32,59H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol has a molecular weight of 786.94 g/mol, XLogP of 14.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[1-phenyl-4-[6-[3-(N-phenylanilino)phenyl]-4-(trifluoromethyl)-2-pyridinyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 137293660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).