2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine

C52H42N4 — CID 170200863

IUPAC2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESCC1C=CC=C(C2C=C(c3ccccc3)N=C(c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)cc4)cc3)N2C)C1
InChIInChI=1S/C52H42N4/c1-36-13-12-20-46(33-36)50-35-49(43-18-10-5-11-19-43)55-52(56(50)2)45-31-27-40(28-32-45)38-23-21-37(22-24-38)39-25-29-44(30-26-39)51-53-47(41-14-6-3-7-15-41)34-48(54-51)42-16-8-4-9-17-42/h3-32,34-36,50H,33H2,1-2H3
InChIKeyYPQPXWGTQVTJDJ-UHFFFAOYSA-N
MW722.94 g/mol
LogP12.44
Rot. Bonds8

About 2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine

2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 170200863) has the molecular formula C52H42N4 and a molecular weight of 722.94 g/mol. Its IUPAC name is 2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine
PubChem CID170200863
Molecular FormulaC52H42N4
Molecular Weight722.94 g/mol
Exact Mass722.34
IUPAC Name2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESCC1C=CC=C(C2C=C(c3ccccc3)N=C(c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)cc4)cc3)N2C)C1
InChIInChI=1S/C52H42N4/c1-36-13-12-20-46(33-36)50-35-49(43-18-10-5-11-19-43)55-52(56(50)2)45-31-27-40(28-32-45)38-23-21-37(22-24-38)39-25-29-44(30-26-39)51-53-47(41-14-6-3-7-15-41)34-48(54-51)42-16-8-4-9-17-42/h3-32,34-36,50H,33H2,1-2H3
InChIKeyYPQPXWGTQVTJDJ-UHFFFAOYSA-N
XLogP12.44
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.94
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine with MolForge

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Related Compounds

2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
4-(5-methylcyclohexa-1,3-dien-1-yl)-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;6-(3-methylphenyl)-2-(4-methylphenyl)-4-phenyl-4,5-dihydropyrimidine
CID 144588577
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine
CID 167149257
2-[3-(4-bromophenyl)phenyl]-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazine
CID 163916839
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-2,6-diphenylpyrimidine
CID 140904927
N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 58028667
N,N-diphenyl-4-[4-[4-[2-phenyl-6-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]aniline
CID 59779628
4-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-N-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 58028604
N-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 58028686
(1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99662502

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine (CID 170200863) is 2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine is CC1C=CC=C(C2C=C(c3ccccc3)N=C(c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)cc4)cc3)N2C)C1.
What is the InChIKey of 2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is YPQPXWGTQVTJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N4/c1-36-13-12-20-46(33-36)50-35-49(43-18-10-5-11-19-43)55-52(56(50)2)45-31-27-40(28-32-45)38-23-21-37(22-24-38)39-25-29-44(30-26-39)51-53-47(41-14-6-3-7-15-41)34-48(54-51)42-16-8-4-9-17-42/h3-32,34-36,50H,33H2,1-2H3.
What are the key properties of 2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine?
2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 722.94 g/mol, XLogP of 12.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[3-methyl-4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-4H-pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 170200863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).