2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

C45H29N3 — CID 171417681

IUPAC2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6c6ccccc56)n4)c3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C45H29N3/c1-3-14-30(15-4-1)36-26-27-37(40-24-10-9-23-39(36)40)32-19-13-20-34(28-32)44-46-43(31-16-5-2-6-17-31)47-45(48-44)42-29-33-18-7-8-21-35(33)38-22-11-12-25-41(38)42/h1-29H/i1D,3D,4D,14D,15D
InChIKeyFGTXZCJUVGOUJK-PHQJSJDESA-N
MW616.78 g/mol
LogP11.67
Rot. Bonds5

About 2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (PubChem CID 171417681) has the molecular formula C45H29N3 and a molecular weight of 616.78 g/mol. Its IUPAC name is 2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
PubChem CID171417681
Molecular FormulaC45H29N3
Molecular Weight616.78 g/mol
Exact Mass616.27
IUPAC Name2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6c6ccccc56)n4)c3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C45H29N3/c1-3-14-30(15-4-1)36-26-27-37(40-24-10-9-23-39(36)40)32-19-13-20-34(28-32)44-46-43(31-16-5-2-6-17-31)47-45(48-44)42-29-33-18-7-8-21-35(33)38-22-11-12-25-41(38)42/h1-29H/i1D,3D,4D,14D,15D
InChIKeyFGTXZCJUVGOUJK-PHQJSJDESA-N
XLogP11.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.78
LogP ≤ 511.67
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

2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 166022151
2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164969936
2-(4-naphthalen-1-ylphenyl)-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 166022217
2-[3-[1-(4-fluoranthen-3-ylphenyl)naphthalen-2-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 168756345
2-chloro-4-(3-naphthalen-1-ylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171730934
2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
2-[3-(4-naphthalen-1-ylphenyl)phenyl]-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 169302456
2-[3-[2-(4-fluoranthen-3-ylphenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 168756351
2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine
CID 163618516
2-phenanthren-9-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 164950287
9-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 170658651
2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine
CID 169040045

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (CID 171417681) is 2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc6ccccc6c6ccccc56)n4)c3)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The InChIKey is FGTXZCJUVGOUJK-PHQJSJDESA-N. The full InChI is InChI=1S/C45H29N3/c1-3-14-30(15-4-1)36-26-27-37(40-24-10-9-23-39(36)40)32-19-13-20-34(28-32)44-46-43(31-16-5-2-6-17-31)47-45(48-44)42-29-33-18-7-8-21-35(33)38-22-11-12-25-41(38)42/h1-29H/i1D,3D,4D,14D,15D.
What are the key properties of 2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine has a molecular weight of 616.78 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 171417681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).