4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin

C53H42N2O2 — CID 145442109

IUPAC4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin
SMILESCc1cc2c(cc1-c1cc3ccccc3cc1C)Oc1ccccc1O2.Cc1ccc(-c2ccc(-c3nc(C4=CCCC=C4)cc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C29H24N2.C24H18O2/c1-21-12-14-22(15-13-21)23-16-18-26(19-17-23)29-30-27(24-8-4-2-5-9-24)20-28(31-29)25-10-6-3-7-11-25;1-15-11-17-7-3-4-8-18(17)13-19(15)20-14-24-23(12-16(20)2)25-21-9-5-6-10-22(21)26-24/h2,4-6,8-20H,3,7H2,1H3;3-14H,1-2H3
InChIKeyCVEZUAJLEUMSKR-UHFFFAOYSA-N
MW738.93 g/mol
LogP14.54
Rot. Bonds5

About 4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin

4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin (PubChem CID 145442109) has the molecular formula C53H42N2O2 and a molecular weight of 738.93 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin
PubChem CID145442109
Molecular FormulaC53H42N2O2
Molecular Weight738.93 g/mol
Exact Mass738.32
IUPAC Name4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin
SMILESCc1cc2c(cc1-c1cc3ccccc3cc1C)Oc1ccccc1O2.Cc1ccc(-c2ccc(-c3nc(C4=CCCC=C4)cc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C29H24N2.C24H18O2/c1-21-12-14-22(15-13-21)23-16-18-26(19-17-23)29-30-27(24-8-4-2-5-9-24)20-28(31-29)25-10-6-3-7-11-25;1-15-11-17-7-3-4-8-18(17)13-19(15)20-14-24-23(12-16(20)2)25-21-9-5-6-10-22(21)26-24/h2,4-6,8-20H,3,7H2,1H3;3-14H,1-2H3
InChIKeyCVEZUAJLEUMSKR-UHFFFAOYSA-N
XLogP14.54
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
2,6-bis(4-methylphenyl)-4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)pyridine;2-cyclohexa-1,5-dien-1-yl-4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-6-(3-phenylphenyl)pyridine;2,6-dinaphthalen-2-yl-4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)pyridine
CID 167626647
2-[4-(3-methylnaphthalen-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 135247397
9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole
CID 177276905
4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-amine
CID 144834752
9-[2,6-bis(2-carbazol-9-ylphenyl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole
CID 161244433
2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine
CID 146384972
4-(3-cyclohexa-1,5-dien-1-yl-5-dibenzofuran-2-ylphenyl)-6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidine
CID 164945015
2-cyclohexa-1,5-dien-1-yl-4-(8-methyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 134198548
4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine
CID 137381315
2-tert-butyl-4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 156556020
4-[4-[3-[4-(3-methylphenyl)phenyl]naphthalen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 161052183

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin (CID 145442109) is 4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin is Cc1cc2c(cc1-c1cc3ccccc3cc1C)Oc1ccccc1O2.Cc1ccc(-c2ccc(-c3nc(C4=CCCC=C4)cc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin?
The InChIKey is CVEZUAJLEUMSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2.C24H18O2/c1-21-12-14-22(15-13-21)23-16-18-26(19-17-23)29-30-27(24-8-4-2-5-9-24)20-28(31-29)25-10-6-3-7-11-25;1-15-11-17-7-3-4-8-18(17)13-19(15)20-14-24-23(12-16(20)2)25-21-9-5-6-10-22(21)26-24/h2,4-6,8-20H,3,7H2,1H3;3-14H,1-2H3.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin?
4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin has a molecular weight of 738.93 g/mol, XLogP of 14.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin is sourced from PubChem (CID 145442109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).