2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine

C48H34N4 — CID 144775582

IUPAC2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESC1=CC(C2=NC(c3cc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3)N=C(c3ccccc3)N2)=CCC1
InChIInChI=1S/C48H34N4/c1-3-12-33(13-4-1)46-50-47(34-14-5-2-6-15-34)52-48(51-46)37-29-35(31-21-23-32(24-22-31)44-20-9-10-27-49-44)28-36(30-37)38-25-26-43-40-17-8-7-16-39(40)42-19-11-18-41(38)45(42)43/h1,3-5,7-30,48H,2,6H2,(H,50,51,52)
InChIKeyJEKBJYWULALKGQ-UHFFFAOYSA-N
MW666.83 g/mol
LogP11.61
Rot. Bonds6

About 2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 144775582) has the molecular formula C48H34N4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine
PubChem CID144775582
Molecular FormulaC48H34N4
Molecular Weight666.83 g/mol
Exact Mass666.28
IUPAC Name2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESC1=CC(C2=NC(c3cc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3)N=C(c3ccccc3)N2)=CCC1
InChIInChI=1S/C48H34N4/c1-3-12-33(13-4-1)46-50-47(34-14-5-2-6-15-34)52-48(51-46)37-29-35(31-21-23-32(24-22-31)44-20-9-10-27-49-44)28-36(30-37)38-25-26-43-40-17-8-7-16-39(40)42-19-11-18-41(38)45(42)43/h1,3-5,7-30,48H,2,6H2,(H,50,51,52)
InChIKeyJEKBJYWULALKGQ-UHFFFAOYSA-N
XLogP11.61
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 511.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

2-phenyl-4,6-bis[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 153197016
2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 130184267
2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine
CID 167044861
2-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-amine
CID 146428635
8-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-5-(4-pyridin-3-ylphenyl)phenyl]quinoline
CID 145384087
4-[4-[3-[4-(1,2-dihydropyridin-4-yl)phenyl]-5-fluoranthen-3-ylphenyl]phenyl]-1,2-dihydropyridine
CID 126746430
2,6-diphenyl-4-(3-phenyl-5-pyridin-4-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 164758282
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(4-phenylphenyl)pyridine
CID 138636514
4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole
CID 139556427
4-[3-[6-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-3,4-dihydrodibenzofuran-4-yl]-5-phenylphenyl]-2-dibenzofuran-4-yl-6-naphthalen-2-yl-1,4-dihydro-1,3,5-triazine
CID 146431226
2-[3-[3-fluoranthen-3-yl-7-(3-pyridin-2-ylphenyl)benzo[k]fluoranthen-12-yl]phenyl]pyridine
CID 59629683
2-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-3-ylphenyl)pyridine
CID 155460562

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine (CID 144775582) is 2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine is C1=CC(C2=NC(c3cc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3)N=C(c3ccccc3)N2)=CCC1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is JEKBJYWULALKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4/c1-3-12-33(13-4-1)46-50-47(34-14-5-2-6-15-34)52-48(51-46)37-29-35(31-21-23-32(24-22-31)44-20-9-10-27-49-44)28-36(30-37)38-25-26-43-40-17-8-7-16-39(40)42-19-11-18-41(38)45(42)43/h1,3-5,7-30,48H,2,6H2,(H,50,51,52).
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine?
2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 666.83 g/mol, XLogP of 11.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 144775582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).