2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline

C56H41N3S — CID 146497736

IUPAC2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline
SMILESCN1c2ccc(-c3cc(-c4ccccc4)nc(C4C=CC(C5=CC=CCC5)=CC4)n3)cc2-c2sc3ccccc3c2C1c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C56H41N3S/c1-59-51-31-29-39(50-34-49(37-16-6-3-7-17-37)57-56(58-50)38-26-24-36(25-27-38)35-14-4-2-5-15-35)32-48(51)55-53(46-22-12-13-23-52(46)60-55)54(59)40-28-30-45-43-20-9-8-18-41(43)42-19-10-11-21-44(42)47(45)33-40/h2-4,6-14,16-26,28-34,38,54H,5,15,27H2,1H3
InChIKeyHDFSWHJBDPFMFU-UHFFFAOYSA-N
MW788.03 g/mol
LogP14.94
Rot. Bonds5

About 2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline

2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline (PubChem CID 146497736) has the molecular formula C56H41N3S and a molecular weight of 788.03 g/mol. Its IUPAC name is 2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline
PubChem CID146497736
Molecular FormulaC56H41N3S
Molecular Weight788.03 g/mol
Exact Mass787.30
IUPAC Name2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline
SMILESCN1c2ccc(-c3cc(-c4ccccc4)nc(C4C=CC(C5=CC=CCC5)=CC4)n3)cc2-c2sc3ccccc3c2C1c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C56H41N3S/c1-59-51-31-29-39(50-34-49(37-16-6-3-7-17-37)57-56(58-50)38-26-24-36(25-27-38)35-14-4-2-5-15-35)32-48(51)55-53(46-22-12-13-23-52(46)60-55)54(59)40-28-30-45-43-20-9-8-18-41(43)42-19-10-11-21-44(42)47(45)33-40/h2-4,6-14,16-26,28-34,38,54H,5,15,27H2,1H3
InChIKeyHDFSWHJBDPFMFU-UHFFFAOYSA-N
XLogP14.94
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.03
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline with MolForge

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Related Compounds

4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-phenyl-6-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidine
CID 166903112
2-[4-[4-methyl-3-[2-[2-(2-methylphenyl)phenyl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]-4,6-bis(4-phenylphenyl)pyrimidine
CID 130380039
4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine
CID 146384839
5-methyl-6-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]phenyl]-1-naphthalen-2-yl-6H-[1]benzothiolo[2,3-c]quinoline
CID 146489244
N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[4-(3,6-diphenyl-9H-fluoren-9-yl)phenyl]phenyl]-4-phenylaniline
CID 167135724
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine
CID 134407069
2-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)dibenzothiophene
CID 129266980
5-cyclohexa-1,5-dien-1-yl-2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 87287270
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 129044308
4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 170131651
4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-4-yl-7,8-dihydrocarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 163576681
4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389144

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline (CID 146497736) is 2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline is CN1c2ccc(-c3cc(-c4ccccc4)nc(C4C=CC(C5=CC=CCC5)=CC4)n3)cc2-c2sc3ccccc3c2C1c1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of 2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is HDFSWHJBDPFMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41N3S/c1-59-51-31-29-39(50-34-49(37-16-6-3-7-17-37)57-56(58-50)38-26-24-36(25-27-38)35-14-4-2-5-15-35)32-48(51)55-53(46-22-12-13-23-52(46)60-55)54(59)40-28-30-45-43-20-9-8-18-41(43)42-19-10-11-21-44(42)47(45)33-40/h2-4,6-14,16-26,28-34,38,54H,5,15,27H2,1H3.
What are the key properties of 2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline?
2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 788.03 g/mol, XLogP of 14.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-4-yl]-5-methyl-6-triphenylen-2-yl-6H-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 146497736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).