4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine

C52H38N2O — CID 175619689

IUPAC4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine
SMILESC1=CCCC(c2cc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(C4=CC=C(c5ccc6c(c5)oc5ccccc56)CC4)n3)ccc2-c2ccccc2)=C1
InChIInChI=1S/C52H38N2O/c1-4-13-35(14-5-1)40-19-12-20-42(31-40)48-34-49(43-28-29-44(37-15-6-2-7-16-37)47(32-43)38-17-8-3-9-18-38)54-52(53-48)39-25-23-36(24-26-39)41-27-30-46-45-21-10-11-22-50(45)55-51(46)33-41/h1-8,10-17,19-23,25,27-34H,9,18,24,26H2
InChIKeyCESDBKFQESQXJQ-UHFFFAOYSA-N
MW706.89 g/mol
LogP14.04
Rot. Bonds7

About 4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine

4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine (PubChem CID 175619689) has the molecular formula C52H38N2O and a molecular weight of 706.89 g/mol. Its IUPAC name is 4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine
PubChem CID175619689
Molecular FormulaC52H38N2O
Molecular Weight706.89 g/mol
Exact Mass706.30
IUPAC Name4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine
SMILESC1=CCCC(c2cc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(C4=CC=C(c5ccc6c(c5)oc5ccccc56)CC4)n3)ccc2-c2ccccc2)=C1
InChIInChI=1S/C52H38N2O/c1-4-13-35(14-5-1)40-19-12-20-42(31-40)48-34-49(43-28-29-44(37-15-6-2-7-16-37)47(32-43)38-17-8-3-9-18-38)54-52(53-48)39-25-23-36(24-26-39)41-27-30-46-45-21-10-11-22-50(45)55-51(46)33-41/h1-8,10-17,19-23,25,27-34H,9,18,24,26H2
InChIKeyCESDBKFQESQXJQ-UHFFFAOYSA-N
XLogP14.04
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine with MolForge

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Related Compounds

4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-2-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 169280081
2-cyclohexa-1,3-dien-1-yl-4-dibenzofuran-4-yl-6-(7,9-diphenyldibenzofuran-2-yl)-1,3,5-triazine
CID 171430910
2-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 154613600
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine
CID 166867321
4-(3-dibenzofuran-3-ylphenyl)-6-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171583600
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(2-phenylphenyl)-2-[4-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
CID 154987174
2-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-pyridin-2-yl-1,3,5-triazine
CID 155203983
2-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-1-yl)carbazole
CID 170080428
2-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-4-naphthalen-2-yl-6-(3-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 170301983
8-(8-cyclohexa-1,3-dien-1-yldibenzofuran-2-yl)-16-(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
CID 163487092
1-[10-(3-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-8-phenyldibenzofuran
CID 174290733
2-chloro-4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazine
CID 155201224

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine (CID 175619689) is 4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine is C1=CCCC(c2cc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(C4=CC=C(c5ccc6c(c5)oc5ccccc56)CC4)n3)ccc2-c2ccccc2)=C1.
What is the InChIKey of 4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine?
The InChIKey is CESDBKFQESQXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2O/c1-4-13-35(14-5-1)40-19-12-20-42(31-40)48-34-49(43-28-29-44(37-15-6-2-7-16-37)47(32-43)38-17-8-3-9-18-38)54-52(53-48)39-25-23-36(24-26-39)41-27-30-46-45-21-10-11-22-50(45)55-51(46)33-41/h1-8,10-17,19-23,25,27-34H,9,18,24,26H2.
What are the key properties of 4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine?
4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine has a molecular weight of 706.89 g/mol, XLogP of 14.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 175619689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).