2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine

C48H30F6N2O2 — CID 155140916

IUPAC2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine
SMILESFC(F)(F)Oc1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)n4)cc3)c2)cc1
InChIInChI=1S/C48H30F6N2O2/c49-47(50,51)57-41-24-20-32(21-25-41)39-28-38(29-40(30-39)33-22-26-42(27-23-33)58-48(52,53)54)31-16-18-37(19-17-31)46-55-44(35-12-6-2-7-13-35)43(34-10-4-1-5-11-34)45(56-46)36-14-8-3-9-15-36/h1-30H
InChIKeyHYTSWIWBBZGIBE-UHFFFAOYSA-N
MW780.77 g/mol
LogP13.94
Rot. Bonds9

About 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine

2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine (PubChem CID 155140916) has the molecular formula C48H30F6N2O2 and a molecular weight of 780.77 g/mol. Its IUPAC name is 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine.

Molecular Properties

Compound Name2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine
PubChem CID155140916
Molecular FormulaC48H30F6N2O2
Molecular Weight780.77 g/mol
Exact Mass780.22
IUPAC Name2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine
SMILESFC(F)(F)Oc1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)n4)cc3)c2)cc1
InChIInChI=1S/C48H30F6N2O2/c49-47(50,51)57-41-24-20-32(21-25-41)39-28-38(29-40(30-39)33-22-26-42(27-23-33)58-48(52,53)54)31-16-18-37(19-17-31)46-55-44(35-12-6-2-7-13-35)43(34-10-4-1-5-11-34)45(56-46)36-14-8-3-9-15-36/h1-30H
InChIKeyHYTSWIWBBZGIBE-UHFFFAOYSA-N
XLogP13.94
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.77
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 145448501
9-phenyl-10-[4-(trifluoromethoxy)phenyl]anthracene
CID 170391358
3-(1,1-difluoroethyl)-1-phenyl-6-[4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine
CID 170266022
2-(3,5-diphenylphenyl)-4-phenyl-6-[3-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 167363792
2-[4-[3-(3,5-diphenylphenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943623
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943296
2-phenyl-4-(3-phenylphenyl)-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,3,5-triazine
CID 167363777
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 167363756
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353
N-benzyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine
CID 3507207
N,N-diethyl-2-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrimidin-4-amine
CID 3323057
2-(3,5-diphenylphenyl)-4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363657

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine?
The IUPAC name of 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine (CID 155140916) is 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine.
What is the SMILES notation for 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine?
The canonical SMILES for 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine is FC(F)(F)Oc1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)n4)cc3)c2)cc1.
What is the InChIKey of 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine?
The InChIKey is HYTSWIWBBZGIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30F6N2O2/c49-47(50,51)57-41-24-20-32(21-25-41)39-28-38(29-40(30-39)33-22-26-42(27-23-33)58-48(52,53)54)31-16-18-37(19-17-31)46-55-44(35-12-6-2-7-13-35)43(34-10-4-1-5-11-34)45(56-46)36-14-8-3-9-15-36/h1-30H.
What are the key properties of 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine?
2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine has a molecular weight of 780.77 g/mol, XLogP of 13.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine is sourced from PubChem (CID 155140916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).