2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine

C38H22F4N4 — CID 142508203

IUPAC2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine
SMILESFc1c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1F
InChIInChI=1S/C38H22F4N4/c39-33-31(37-43-27(23-13-5-1-6-14-23)21-28(44-37)24-15-7-2-8-16-24)34(40)36(42)35(41)32(33)38-45-29(25-17-9-3-10-18-25)22-30(46-38)26-19-11-4-12-20-26/h1-22H
InChIKeyBDRVAFULHSCUBY-UHFFFAOYSA-N
MW610.61 g/mol
LogP9.82
Rot. Bonds6

About 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine

2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine (PubChem CID 142508203) has the molecular formula C38H22F4N4 and a molecular weight of 610.61 g/mol. Its IUPAC name is 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine
PubChem CID142508203
Molecular FormulaC38H22F4N4
Molecular Weight610.61 g/mol
Exact Mass610.18
IUPAC Name2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine
SMILESFc1c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1F
InChIInChI=1S/C38H22F4N4/c39-33-31(37-43-27(23-13-5-1-6-14-23)21-28(44-37)24-15-7-2-8-16-24)34(40)36(42)35(41)32(33)38-45-29(25-17-9-3-10-18-25)22-30(46-38)26-19-11-4-12-20-26/h1-22H
InChIKeyBDRVAFULHSCUBY-UHFFFAOYSA-N
XLogP9.82
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.61
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
2-(2,3,4,5,6-pentafluorophenyl)-4-phenylquinoline
CID 15099821
2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129099147
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
CID 159722355
CID 159722355
4-(4,6-diphenylpyrimidin-2-yl)aniline
CID 629613
4-[2-(4-aminophenyl)-6-phenylpyrimidin-4-yl]aniline
CID 630837
2,4-bis(3-phenylphenyl)-6-[3-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614371
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
CID 5338887
2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine
CID 138555643

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine (CID 142508203) is 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine is Fc1c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1F.
What is the InChIKey of 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine?
The InChIKey is BDRVAFULHSCUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22F4N4/c39-33-31(37-43-27(23-13-5-1-6-14-23)21-28(44-37)24-15-7-2-8-16-24)34(40)36(42)35(41)32(33)38-45-29(25-17-9-3-10-18-25)22-30(46-38)26-19-11-4-12-20-26/h1-22H.
What are the key properties of 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine?
2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine has a molecular weight of 610.61 g/mol, XLogP of 9.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 142508203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).