4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine

C53H39N3 — CID 166822904

IUPAC4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine
SMILESCC1CC=Cc2c1c1cc(-c3ccccc3-c3cccc(C4N=C(c5cccc(-c6c#cccc6)c5)N=C(c5ccccc5)N4C)c3)ccc1c1ccccc21
InChIInChI=1S/C53H39N3/c1-35-16-13-29-48-46-28-12-11-27-45(46)47-31-30-40(34-49(47)50(35)48)44-26-10-9-25-43(44)39-22-15-24-42(33-39)53-55-51(54-52(56(53)2)37-19-7-4-8-20-37)41-23-14-21-38(32-41)36-17-5-3-6-18-36/h3-5,7-15,17,19-35,53H,16H2,1-2H3
InChIKeyAGTZAEKNNYJZBQ-UHFFFAOYSA-N
MW717.92 g/mol
LogP12.95
Rot. Bonds6

About 4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine

4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine (PubChem CID 166822904) has the molecular formula C53H39N3 and a molecular weight of 717.92 g/mol. Its IUPAC name is 4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine.

Molecular Properties

Compound Name4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine
PubChem CID166822904
Molecular FormulaC53H39N3
Molecular Weight717.92 g/mol
Exact Mass717.31
IUPAC Name4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine
SMILESCC1CC=Cc2c1c1cc(-c3ccccc3-c3cccc(C4N=C(c5cccc(-c6c#cccc6)c5)N=C(c5ccccc5)N4C)c3)ccc1c1ccccc21
InChIInChI=1S/C53H39N3/c1-35-16-13-29-48-46-28-12-11-27-45(46)47-31-30-40(34-49(47)50(35)48)44-26-10-9-25-43(44)39-22-15-24-42(33-39)53-55-51(54-52(56(53)2)37-19-7-4-8-20-37)41-23-14-21-38(32-41)36-17-5-3-6-18-36/h3-5,7-15,17,19-35,53H,16H2,1-2H3
InChIKeyAGTZAEKNNYJZBQ-UHFFFAOYSA-N
XLogP12.95
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.92
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene
CID 138601064
1-methyl-4-(8-naphtho[2,3-b][1]benzofuran-1-yldibenzofuran-1-yl)-2-phenanthren-3-yl-6-phenyl-2H-1,3,5-triazine
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4-(4-chlorophenyl)-1-methyl-2,6-diphenyl-2H-1,3,5-triazine
CID 170004068
1-methyl-2-phenanthren-2-yl-4,6-diphenyl-2H-1,3,5-triazine
CID 122431241
3-[9-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 118004609
1-methyl-4-phenanthren-3-yl-6-phenyl-2-[3-(4-phenylphenyl)-5-pyridin-2-ylphenyl]-2H-1,3,5-triazine
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3-methyl-2,4-bis(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-4,5-dihydro-2H-pyrimidine
CID 155299614
2-[4-[7-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139551278
1-methyl-6-[4-[1-[4-(10-methyltriphenylen-2-yl)phenyl]naphthalen-2-yl]phenyl]-4-phenyl-2-(4-phenylphenyl)-2H-1,3,5-triazine
CID 142593018
2-[8-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-6,8-diphenylpyrido[1,2-a][1,3,5]triazin-4-one
CID 156646879
4-[6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-2-(3-phenylphenyl)-2H-1,3,5-triazin-4-yl]benzonitrile
CID 163672224
2-(8-bromodibenzofuran-3-yl)-1-methyl-4,6-diphenyl-2H-1,3,5-triazine
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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine?
The IUPAC name of 4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine (CID 166822904) is 4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine.
What is the SMILES notation for 4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine?
The canonical SMILES for 4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine is CC1CC=Cc2c1c1cc(-c3ccccc3-c3cccc(C4N=C(c5cccc(-c6c#cccc6)c5)N=C(c5ccccc5)N4C)c3)ccc1c1ccccc21.
What is the InChIKey of 4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine?
The InChIKey is AGTZAEKNNYJZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N3/c1-35-16-13-29-48-46-28-12-11-27-45(46)47-31-30-40(34-49(47)50(35)48)44-26-10-9-25-43(44)39-22-15-24-42(33-39)53-55-51(54-52(56(53)2)37-19-7-4-8-20-37)41-23-14-21-38(32-41)36-17-5-3-6-18-36/h3-5,7-15,17,19-35,53H,16H2,1-2H3.
What are the key properties of 4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine?
4-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine has a molecular weight of 717.92 g/mol, XLogP of 12.95, 6 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-5-yn-1-ylphenyl)-1-methyl-2-[3-[2-(12-methyl-11,12-dihydrotriphenylen-2-yl)phenyl]phenyl]-6-phenyl-2H-1,3,5-triazine is sourced from PubChem (CID 166822904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).