4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine

C56H38N4 — CID 171442521

IUPAC4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3cccc(-c4ccccc4-c4ccccc4-c4cccc(-c5cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])nc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])n5)c4)c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C56H38N4/c1-5-19-39(20-6-1)51-37-53(59-55(57-51)41-23-9-3-10-24-41)45-29-17-27-43(35-45)47-31-13-15-33-49(47)50-34-16-14-32-48(50)44-28-18-30-46(36-44)54-38-52(40-21-7-2-8-22-40)58-56(60-54)42-25-11-4-12-26-42/h1-38H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,19D,20D,21D,22D,23D,24D,25D,26D
InChIKeyXIEQLGPDPBXTDT-VMBBRNRDSA-N
MW787.07 g/mol
LogP14.27
Rot. Bonds9

About 4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine

4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine (PubChem CID 171442521) has the molecular formula C56H38N4 and a molecular weight of 787.07 g/mol. Its IUPAC name is 4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine.

Molecular Properties

Compound Name4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine
PubChem CID171442521
Molecular FormulaC56H38N4
Molecular Weight787.07 g/mol
Exact Mass786.44
IUPAC Name4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3cccc(-c4ccccc4-c4ccccc4-c4cccc(-c5cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])nc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])n5)c4)c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C56H38N4/c1-5-19-39(20-6-1)51-37-53(59-55(57-51)41-23-9-3-10-24-41)45-29-17-27-43(35-45)47-31-13-15-33-49(47)50-34-16-14-32-48(50)44-28-18-30-46(36-44)54-38-52(40-21-7-2-8-22-40)58-56(60-54)42-25-11-4-12-26-42/h1-38H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,19D,20D,21D,22D,23D,24D,25D,26D
InChIKeyXIEQLGPDPBXTDT-VMBBRNRDSA-N
XLogP14.27
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.07
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine with MolForge

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Related Compounds

2-[3-[2-[2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine
CID 167216324
2-chloro-4-(3-naphthalen-1-ylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171730934
2,4-diphenyl-6-[3-[3-[4-phenyl-3-(2-phenylphenyl)phenyl]phenyl]phenyl]pyrimidine
CID 121450646
2,4-diphenyl-6-[4-[3-[6-phenyl-2-[3-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-[3-[6-phenyl-2-[4-(2-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 163852198
2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 176831507
2-naphthalen-2-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-1-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-1-ylphenyl)-2-phenanthren-9-yl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 158842275
4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164937044
2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 166022151
2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 171417681
2-(2,3,4,5,6-pentadeuteriophenyl)-4-[11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 165151507
2,4-diphenyl-6-[3-[3-[6-phenyl-2-(2-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154613809
4,6-diphenyl-2-[3-[2-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine
CID 122647988

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine?
The IUPAC name of 4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine (CID 171442521) is 4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine.
What is the SMILES notation for 4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine?
The canonical SMILES for 4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine is [2H]c1c([2H])c([2H])c(-c2cc(-c3cccc(-c4ccccc4-c4ccccc4-c4cccc(-c5cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])nc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])n5)c4)c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].
What is the InChIKey of 4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine?
The InChIKey is XIEQLGPDPBXTDT-VMBBRNRDSA-N. The full InChI is InChI=1S/C56H38N4/c1-5-19-39(20-6-1)51-37-53(59-55(57-51)41-23-9-3-10-24-41)45-29-17-27-43(35-45)47-31-13-15-33-49(47)50-34-16-14-32-48(50)44-28-18-30-46(36-44)54-38-52(40-21-7-2-8-22-40)58-56(60-54)42-25-11-4-12-26-42/h1-38H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,19D,20D,21D,22D,23D,24D,25D,26D.
What are the key properties of 4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine?
4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine has a molecular weight of 787.07 g/mol, XLogP of 14.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine is sourced from PubChem (CID 171442521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).