2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine

C64H46N2 — CID 154987166

IUPAC2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
SMILESC1=CCC(c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccccc4-c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)n3)cc2)C=C1
InChIInChI=1S/C64H46N2/c1-7-21-45(22-8-1)47-35-39-50(40-36-47)59-44-60(66-64(65-59)54-41-37-48(38-42-54)46-23-9-2-10-24-46)56-34-20-19-33-55(56)58-43-57(49-25-11-3-12-26-49)61(51-27-13-4-14-28-51)63(53-31-17-6-18-32-53)62(58)52-29-15-5-16-30-52/h1-23,25-44,46H,24H2
InChIKeyGIPJCEFGCPIJPL-UHFFFAOYSA-N
MW843.09 g/mol
LogP17.08
Rot. Bonds10

About 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine

2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine (PubChem CID 154987166) has the molecular formula C64H46N2 and a molecular weight of 843.09 g/mol. Its IUPAC name is 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
PubChem CID154987166
Molecular FormulaC64H46N2
Molecular Weight843.09 g/mol
Exact Mass842.37
IUPAC Name2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
SMILESC1=CCC(c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccccc4-c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)n3)cc2)C=C1
InChIInChI=1S/C64H46N2/c1-7-21-45(22-8-1)47-35-39-50(40-36-47)59-44-60(66-64(65-59)54-41-37-48(38-42-54)46-23-9-2-10-24-46)56-34-20-19-33-55(56)58-43-57(49-25-11-3-12-26-49)61(51-27-13-4-14-28-51)63(53-31-17-6-18-32-53)62(58)52-29-15-5-16-30-52/h1-23,25-44,46H,24H2
InChIKeyGIPJCEFGCPIJPL-UHFFFAOYSA-N
XLogP17.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.09
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,6-diphenyl-2-[2-[2-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine
CID 122647992
9-[2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-1,8-diphenylcarbazole
CID 153304404
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine
CID 134407069
9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 139556076
2-phenyl-4-(2-phenylphenyl)-6-[4-[2-[2-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 167202425
4,6-bis(3-phenylphenyl)-2-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine;4,6-bis(4-phenylphenyl)-2-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine;4-(3,5-diphenylphenyl)-6-phenyl-2-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine;4-(2-phenylphenyl)-6-(3-phenylphenyl)-2-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
CID 157177421
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[4-[4-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]phenyl]phenyl]pyrimidine;4-phenyl-2-(4-phenylphenyl)-6-[4-[4-[2-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]pyrimidine
CID 165098297
4,6-diphenyl-2-[3-[2-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine
CID 122647988
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
2-phenyl-4,6-bis[2-[2-(4-phenylphenyl)phenyl]phenyl]pyrimidine;4-phenyl-2,6-bis[2-(4-phenylphenyl)phenyl]pyrimidine
CID 158882806
2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166656868
2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 137091225

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine?
The IUPAC name of 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine (CID 154987166) is 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine.
What is the SMILES notation for 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine?
The canonical SMILES for 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine is C1=CCC(c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccccc4-c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4-c4ccccc4)n3)cc2)C=C1.
What is the InChIKey of 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine?
The InChIKey is GIPJCEFGCPIJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46N2/c1-7-21-45(22-8-1)47-35-39-50(40-36-47)59-44-60(66-64(65-59)54-41-37-48(38-42-54)46-23-9-2-10-24-46)56-34-20-19-33-55(56)58-43-57(49-25-11-3-12-26-49)61(51-27-13-4-14-28-51)63(53-31-17-6-18-32-53)62(58)52-29-15-5-16-30-52/h1-23,25-44,46H,24H2.
What are the key properties of 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine?
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine has a molecular weight of 843.09 g/mol, XLogP of 17.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 154987166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).