(2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine

C54H48FN3 — CID 123145355

IUPAC(2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine
SMILES[H]/N=C\C=C/C(=C(\CC)C1=NC(c2ccccc2)C=C(C2=CCCC=C2)N1)C1CC=CCCC1(F)c1ccccc1-c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C54H48FN3/c1-2-40(53-57-51(37-19-6-3-7-20-37)36-52(58-53)38-21-8-4-9-22-38)47(28-18-34-56)50-29-10-5-17-33-54(50,55)49-30-16-15-23-41(49)39-31-32-46-44-26-12-11-24-42(44)43-25-13-14-27-45(43)48(46)35-39/h3,5-8,10-16,18-28,30-32,34-36,50-51,56H,2,4,9,17,29,33H2,1H3,(H,57,58)/b28-18-,47-40-,56-34-
InChIKeyWKKLZTHWAULAPI-MDADOCBRSA-N
MW758.00 g/mol
LogP14.15
Rot. Bonds9

About (2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine

(2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine (PubChem CID 123145355) has the molecular formula C54H48FN3 and a molecular weight of 758.00 g/mol. Its IUPAC name is (2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine
PubChem CID123145355
Molecular FormulaC54H48FN3
Molecular Weight758.00 g/mol
Exact Mass757.38
IUPAC Name(2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine
SMILES[H]/N=C\C=C/C(=C(\CC)C1=NC(c2ccccc2)C=C(C2=CCCC=C2)N1)C1CC=CCCC1(F)c1ccccc1-c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C54H48FN3/c1-2-40(53-57-51(37-19-6-3-7-20-37)36-52(58-53)38-21-8-4-9-22-38)47(28-18-34-56)50-29-10-5-17-33-54(50,55)49-30-16-15-23-41(49)39-31-32-46-44-26-12-11-24-42(44)43-25-13-14-27-45(43)48(46)35-39/h3,5-8,10-16,18-28,30-32,34-36,50-51,56H,2,4,9,17,29,33H2,1H3,(H,57,58)/b28-18-,47-40-,56-34-
InChIKeyWKKLZTHWAULAPI-MDADOCBRSA-N
XLogP14.15
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.00
LogP ≤ 514.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine with MolForge

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Related Compounds

2-(3-Fluoro-5-naphthalen-1-ylphenyl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 126592452
2-(2-Fluoro-4-naphthalen-1-ylphenyl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 126592453
1-[3-[[2-(3-fluoropropyl)-6-(4-methylphenyl)-4H-pyrimidin-3-yl]methyl]phenyl]-N-(2-phenylpropyl)propan-1-amine
CID 130182851
6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine
CID 135247065
2-[7-(9,9-Difluorofluoren-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,4-dihydropyrimidine
CID 135247128
2-[7-(9,9-Difluorofluoren-2-yl)naphthalen-2-yl]-6-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine
CID 135247147
2-(9,9-Difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 135247150
6-[4-(9,9-Difluorofluoren-2-yl)naphthalen-1-yl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247245
2-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-[(3Z)-hexa-1,3,5-trien-2-yl]-1,6-dihydropyrimidine
CID 137302875
7-[(1Z,3Z,5Z)-1-[4-[10-[(1Z)-buta-1,3-dienyl]-9-methylphenanthren-2-yl]phenyl]hepta-1,3,5-trien-2-yl]-3-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,5-dihydro-1,3-diazepine
CID 144907096
8-[9,9-difluoro-7-(4-methyl-4,6-diphenyl-1H-1,3,5-triazin-2-yl)fluoren-2-yl]-4a,5-dihydroquinoline
CID 145277086
4-(2,3-difluoro-5,6-dimethylphenyl)-N'-[(2,6-difluoro-3,4,5-trimethylphenyl)methyl]-N-[1-(2-ethyl-4,5,6-trifluoro-3-methylphenyl)ethenyl]-2,3-difluoro-5-(fluoromethyl)-6-methylbenzenecarboximidamide
CID 155106102

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine?
The IUPAC name of (2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine (CID 123145355) is (2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine?
The canonical SMILES for (2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine is [H]/N=C\C=C/C(=C(\CC)C1=NC(c2ccccc2)C=C(C2=CCCC=C2)N1)C1CC=CCCC1(F)c1ccccc1-c1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of (2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine?
The InChIKey is WKKLZTHWAULAPI-MDADOCBRSA-N. The full InChI is InChI=1S/C54H48FN3/c1-2-40(53-57-51(37-19-6-3-7-20-37)36-52(58-53)38-21-8-4-9-22-38)47(28-18-34-56)50-29-10-5-17-33-54(50,55)49-30-16-15-23-41(49)39-31-32-46-44-26-12-11-24-42(44)43-25-13-14-27-45(43)48(46)35-39/h3,5-8,10-16,18-28,30-32,34-36,50-51,56H,2,4,9,17,29,33H2,1H3,(H,57,58)/b28-18-,47-40-,56-34-.
What are the key properties of (2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine?
(2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine has a molecular weight of 758.00 g/mol, XLogP of 14.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine is sourced from PubChem (CID 123145355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).