6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine

C40H28N4 — CID 137145017

IUPAC6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccccc3)NC(c3cc(-c4cccnc4)cc(-c4cc5ccccc5c5ccccc45)c3)=N2)cc1
InChIInChI=1S/C40H28N4/c1-3-12-27(13-4-1)38-42-39(28-14-5-2-6-15-28)44-40(43-38)33-23-31(30-17-11-21-41-26-30)22-32(24-33)37-25-29-16-7-8-18-34(29)35-19-9-10-20-36(35)37/h1-26,38H,(H,42,43,44)
InChIKeyKHUQPMDJZPTSDO-UHFFFAOYSA-N
MW564.69 g/mol
LogP9.22
Rot. Bonds5

About 6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine

6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 137145017) has the molecular formula C40H28N4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
PubChem CID137145017
Molecular FormulaC40H28N4
Molecular Weight564.69 g/mol
Exact Mass564.23
IUPAC Name6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccccc3)NC(c3cc(-c4cccnc4)cc(-c4cc5ccccc5c5ccccc45)c3)=N2)cc1
InChIInChI=1S/C40H28N4/c1-3-12-27(13-4-1)38-42-39(28-14-5-2-6-15-28)44-40(43-38)33-23-31(30-17-11-21-41-26-30)22-32(24-33)37-25-29-16-7-8-18-34(29)35-19-9-10-20-36(35)37/h1-26,38H,(H,42,43,44)
InChIKeyKHUQPMDJZPTSDO-UHFFFAOYSA-N
XLogP9.22
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 59.22
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

5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine
CID 166801570
9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-naphthalen-2-yl-6-(3-phenanthren-9-ylphenyl)carbazole
CID 137213155
2-naphthalen-2-yl-6-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-4-phenyl-1,2-dihydro-1,3,5-triazine
CID 137256270
6-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(6-methyl-3-pyridinyl)phenyl]-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
CID 136999350
5-[5-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-5-(9,9-diphenylfluoren-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine
CID 129201152
9-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-[2-phenyl-4-(3-pyridin-3-ylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole
CID 164843373
4-[4-[4-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]naphthalen-1-yl]aniline
CID 154940521
4-(6-naphthalen-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-7-phenanthren-9-yl-[1]benzofuro[2,3-c]pyridine
CID 166801524
4-[4-(2-naphthalen-2-ylnaphthalen-1-yl)phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 154940466
3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
CID 165010205
4-phenanthren-9-yl-2-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-1,3,5-triazine
CID 167030279
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

Frequently Asked Questions

What is the IUPAC name of 6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine (CID 137145017) is 6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3ccccc3)NC(c3cc(-c4cccnc4)cc(-c4cc5ccccc5c5ccccc45)c3)=N2)cc1.
What is the InChIKey of 6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine?
The InChIKey is KHUQPMDJZPTSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4/c1-3-12-27(13-4-1)38-42-39(28-14-5-2-6-15-28)44-40(43-38)33-23-31(30-17-11-21-41-26-30)22-32(24-33)37-25-29-16-7-8-18-34(29)35-19-9-10-20-36(35)37/h1-26,38H,(H,42,43,44).
What are the key properties of 6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine?
6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine has a molecular weight of 564.69 g/mol, XLogP of 9.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 137145017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).