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

C46H30N4 — CID 165010205

IUPAC3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
SMILESN#Cc1cc(-c2cccc(C3=NC(c4ccccc4)=NC(c4ccccc4)N3)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C46H30N4/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/h1-28,44H,(H,48,49,50)
InChIKeyJOXNVPGUFBEQID-UHFFFAOYSA-N
MW638.77 g/mol
LogP10.85
Rot. Bonds5

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

3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile (PubChem CID 165010205) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile.

Molecular Properties

Compound Name3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
PubChem CID165010205
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
SMILESN#Cc1cc(-c2cccc(C3=NC(c4ccccc4)=NC(c4ccccc4)N3)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C46H30N4/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/h1-28,44H,(H,48,49,50)
InChIKeyJOXNVPGUFBEQID-UHFFFAOYSA-N
XLogP10.85
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-phenyl-6-[4-(10-phenylphenanthren-9-yl)phenyl]-1,2-dihydro-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 153394368
4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine
CID 167233632
4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine
CID 155002341
2-phenyl-6-(4-pyridin-2-ylphenyl)-4-(4-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine
CID 145179732
2,6-diphenyl-4-[3-[3-(8-triphenylen-2-yldibenzofuran-3-yl)phenyl]phenyl]-1,2-dihydro-1,3,5-triazine
CID 146407693
4,6-diphenyl-2-[3-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-1,2-dihydro-1,3,5-triazine
CID 164569224
4-[4-[4-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]naphthalen-1-yl]aniline
CID 154940521
2,4-diphenyl-6-[3-[3-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]phenyl]-1,3,5-triazine
CID 166022884
6-[3-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenyl-4-triphenylen-2-yl-1,2-dihydro-1,3,5-triazine
CID 174243644
9-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]carbazole
CID 137208682
2,4-diphenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 166961389
10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene
CID 139543750

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile?
The IUPAC name of 3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile (CID 165010205) is 3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile.
What is the SMILES notation for 3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile?
The canonical SMILES for 3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile is N#Cc1cc(-c2cccc(C3=NC(c4ccccc4)=NC(c4ccccc4)N3)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of 3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile?
The InChIKey is JOXNVPGUFBEQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/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/h1-28,44H,(H,48,49,50).
What are the key properties of 3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile?
3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile has a molecular weight of 638.77 g/mol, XLogP of 10.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile is sourced from PubChem (CID 165010205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).