5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine

C62H42N4 — CID 139449996

IUPAC5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2cnc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5-c5ccccc5)c4)cc(-c4ncc(-c5ccccc5)cn4)c3)nc2)cc1
InChIInChI=1S/C62H42N4/c1-7-20-43(21-8-1)54-39-63-61(64-40-54)52-35-51(36-53(37-52)62-65-41-55(42-66-62)44-22-9-2-10-23-44)49-32-19-33-50(34-49)57-38-56(45-24-11-3-12-25-45)58(46-26-13-4-14-27-46)60(48-30-17-6-18-31-48)59(57)47-28-15-5-16-29-47/h1-42H
InChIKeyQNPLVFILQUDEHJ-UHFFFAOYSA-N
MW843.05 g/mol
LogP15.94
Rot. Bonds10

About 5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine

5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine (PubChem CID 139449996) has the molecular formula C62H42N4 and a molecular weight of 843.05 g/mol. Its IUPAC name is 5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine
PubChem CID139449996
Molecular FormulaC62H42N4
Molecular Weight843.05 g/mol
Exact Mass842.34
IUPAC Name5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2cnc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5-c5ccccc5)c4)cc(-c4ncc(-c5ccccc5)cn4)c3)nc2)cc1
InChIInChI=1S/C62H42N4/c1-7-20-43(21-8-1)54-39-63-61(64-40-54)52-35-51(36-53(37-52)62-65-41-55(42-66-62)44-22-9-2-10-23-44)49-32-19-33-50(34-49)57-38-56(45-24-11-3-12-25-45)58(46-26-13-4-14-27-46)60(48-30-17-6-18-31-48)59(57)47-28-15-5-16-29-47/h1-42H
InChIKeyQNPLVFILQUDEHJ-UHFFFAOYSA-N
XLogP15.94
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.05
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine?
The IUPAC name of 5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine (CID 139449996) is 5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine.
What is the SMILES notation for 5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine?
The canonical SMILES for 5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine is c1ccc(-c2cnc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5-c5ccccc5)c4)cc(-c4ncc(-c5ccccc5)cn4)c3)nc2)cc1.
What is the InChIKey of 5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine?
The InChIKey is QNPLVFILQUDEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N4/c1-7-20-43(21-8-1)54-39-63-61(64-40-54)52-35-51(36-53(37-52)62-65-41-55(42-66-62)44-22-9-2-10-23-44)49-32-19-33-50(34-49)57-38-56(45-24-11-3-12-25-45)58(46-26-13-4-14-27-46)60(48-30-17-6-18-31-48)59(57)47-28-15-5-16-29-47/h1-42H.
What are the key properties of 5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine?
5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine has a molecular weight of 843.05 g/mol, XLogP of 15.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 139449996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).