3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile

C46H28N4 — CID 137468913

IUPAC3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
SMILESN#Cc1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C46H28N4/c47-29-30-24-36(27-37(25-30)34-22-23-42-40-20-8-7-18-38(40)39-19-9-10-21-41(39)43(42)28-34)33-16-11-17-35(26-33)46-49-44(31-12-3-1-4-13-31)48-45(50-46)32-14-5-2-6-15-32/h1-28H
InChIKeyBPDQOHZGSIXYTJ-UHFFFAOYSA-N
MW636.76 g/mol
LogP11.54
Rot. Bonds5

About 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile (PubChem CID 137468913) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile.

Molecular Properties

Compound Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
PubChem CID137468913
Molecular FormulaC46H28N4
Molecular Weight636.76 g/mol
Exact Mass636.23
IUPAC Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
SMILESN#Cc1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C46H28N4/c47-29-30-24-36(27-37(25-30)34-22-23-42-40-20-8-7-18-38(40)39-19-9-10-21-41(39)43(42)28-34)33-16-11-17-35(26-33)46-49-44(31-12-3-1-4-13-31)48-45(50-46)32-14-5-2-6-15-32/h1-28H
InChIKeyBPDQOHZGSIXYTJ-UHFFFAOYSA-N
XLogP11.54
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-4-[4-[3-[3-[4-[4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 155380136
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176848065
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362
5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzene-1,3-dicarbonitrile
CID 165099707
4-[12-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057075
2,4-bis(3-phenylphenyl)-6-triphenylen-2-ylpyrimidine;4,6-bis(3-phenylphenyl)-2-triphenylen-2-ylpyrimidine;2,4-bis(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 158543149
2-[3,5-di(triphenylen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129150891
4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057072
3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile
CID 164785014
5-[3-(2-phenylcarbazol-9-yl)-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 140922346
2,4-diphenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118231237
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 139521301

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile?
The IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile (CID 137468913) is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile.
What is the SMILES notation for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile?
The canonical SMILES for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile is N#Cc1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile?
The InChIKey is BPDQOHZGSIXYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c47-29-30-24-36(27-37(25-30)34-22-23-42-40-20-8-7-18-38(40)39-19-9-10-21-41(39)43(42)28-34)33-16-11-17-35(26-33)46-49-44(31-12-3-1-4-13-31)48-45(50-46)32-14-5-2-6-15-32/h1-28H.
What are the key properties of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile?
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile has a molecular weight of 636.76 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile is sourced from PubChem (CID 137468913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).