2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine

C52H47N3 — CID 146384916

IUPAC2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine
SMILESCCCC(CCC)(c1ccc(-c2cccc(-c3ccccc3)c2)cc1)c1ccc(-c2nc(C3=CCCC=C3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C52H47N3/c1-3-35-52(36-4-2,47-31-27-41(28-32-47)46-22-14-21-45(37-46)39-17-10-6-11-18-39)48-33-29-44(30-34-48)51-54-49(42-19-12-7-13-20-42)53-50(55-51)43-25-23-40(24-26-43)38-15-8-5-9-16-38/h5-6,8-12,14-34,37H,3-4,7,13,35-36H2,1-2H3
InChIKeyFWPPMTWYUNHPAH-UHFFFAOYSA-N
MW713.97 g/mol
LogP13.83
Rot. Bonds12

About 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine (PubChem CID 146384916) has the molecular formula C52H47N3 and a molecular weight of 713.97 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine
PubChem CID146384916
Molecular FormulaC52H47N3
Molecular Weight713.97 g/mol
Exact Mass713.38
IUPAC Name2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine
SMILESCCCC(CCC)(c1ccc(-c2cccc(-c3ccccc3)c2)cc1)c1ccc(-c2nc(C3=CCCC=C3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C52H47N3/c1-3-35-52(36-4-2,47-31-27-41(28-32-47)46-22-14-21-45(37-46)39-17-10-6-11-18-39)48-33-29-44(30-34-48)51-54-49(42-19-12-7-13-20-42)53-50(55-51)43-25-23-40(24-26-43)38-15-8-5-9-16-38/h5-6,8-12,14-34,37H,3-4,7,13,35-36H2,1-2H3
InChIKeyFWPPMTWYUNHPAH-UHFFFAOYSA-N
XLogP13.83
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.97
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384673
2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896
2-cyclohexa-1,5-dien-1-yl-4-[4-[2-[4-(5,6-dihydronaphthalen-2-yl)phenyl]propan-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384941
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate
CID 145233243
8-[4-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-5,6-dihydroquinoline
CID 146384742
2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine
CID 89110285
2-cyclohexa-1,5-dien-1-yl-4-[4-[2-[4-(3,4-dihydropyridin-6-yl)phenyl]propan-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384831
2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-phenyl-5-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 134199069
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 142451993
2-[3-(3-cyclohexa-1,5-dien-1-yl-2,4,5-triphenylphenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168932734

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine (CID 146384916) is 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine is CCCC(CCC)(c1ccc(-c2cccc(-c3ccccc3)c2)cc1)c1ccc(-c2nc(C3=CCCC=C3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine?
The InChIKey is FWPPMTWYUNHPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47N3/c1-3-35-52(36-4-2,47-31-27-41(28-32-47)46-22-14-21-45(37-46)39-17-10-6-11-18-39)48-33-29-44(30-34-48)51-54-49(42-19-12-7-13-20-42)53-50(55-51)43-25-23-40(24-26-43)38-15-8-5-9-16-38/h5-6,8-12,14-34,37H,3-4,7,13,35-36H2,1-2H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine?
2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine has a molecular weight of 713.97 g/mol, XLogP of 13.83, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 146384916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).