4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine

C57H38N4O — CID 169048402

IUPAC4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c4c3oc3ccccc34)n2)c([2H])c1[2H]
InChIInChI=1S/C57H38N4O/c1-5-16-39(17-6-1)42-28-32-47(33-29-42)61(48-34-30-43(31-35-48)40-18-7-2-8-19-40)51-37-36-50(54-53(51)49-26-13-14-27-52(49)62-54)57-59-55(44-22-11-4-12-23-44)58-56(60-57)46-25-15-24-45(38-46)41-20-9-3-10-21-41/h1-38H/i4D,11D,12D,22D,23D
InChIKeyAOWGDWPNGGFXFL-TTXKNQTFSA-N
MW799.99 g/mol
LogP15.24
Rot. Bonds9

About 4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine

4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine (PubChem CID 169048402) has the molecular formula C57H38N4O and a molecular weight of 799.99 g/mol. Its IUPAC name is 4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine.

Molecular Properties

Compound Name4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
PubChem CID169048402
Molecular FormulaC57H38N4O
Molecular Weight799.99 g/mol
Exact Mass799.34
IUPAC Name4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c4c3oc3ccccc34)n2)c([2H])c1[2H]
InChIInChI=1S/C57H38N4O/c1-5-16-39(17-6-1)42-28-32-47(33-29-42)61(48-34-30-43(31-35-48)40-18-7-2-8-19-40)51-37-36-50(54-53(51)49-26-13-14-27-52(49)62-54)57-59-55(44-22-11-4-12-23-44)58-56(60-57)46-25-15-24-45(38-46)41-20-9-3-10-21-41/h1-38H/i4D,11D,12D,22D,23D
InChIKeyAOWGDWPNGGFXFL-TTXKNQTFSA-N
XLogP15.24
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.99
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine with MolForge

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Related Compounds

N-(4-naphthalen-2-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069839
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171414704
2-dibenzofuran-4-yl-4-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 140946634
N,N-bis(4-phenylphenyl)-4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)dibenzofuran-1-amine
CID 166974976
4-phenyl-N-(3-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069608
N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-N-[4-[2-(3-phenylphenyl)phenyl]phenyl]dibenzofuran-1-amine
CID 168847695
N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-N-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzofuran-1-amine
CID 168848045
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-phenylnaphthalen-1-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-amine
CID 171597225
N-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]phenyl]-N,4-diphenylaniline
CID 166974972
2-dibenzofuran-4-yl-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 168770269
2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164808668
2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 168770189

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine?
The IUPAC name of 4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine (CID 169048402) is 4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine.
What is the SMILES notation for 4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine?
The canonical SMILES for 4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine is [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c4c3oc3ccccc34)n2)c([2H])c1[2H].
What is the InChIKey of 4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine?
The InChIKey is AOWGDWPNGGFXFL-TTXKNQTFSA-N. The full InChI is InChI=1S/C57H38N4O/c1-5-16-39(17-6-1)42-28-32-47(33-29-42)61(48-34-30-43(31-35-48)40-18-7-2-8-19-40)51-37-36-50(54-53(51)49-26-13-14-27-52(49)62-54)57-59-55(44-22-11-4-12-23-44)58-56(60-57)46-25-15-24-45(38-46)41-20-9-3-10-21-41/h1-38H/i4D,11D,12D,22D,23D.
What are the key properties of 4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine?
4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine has a molecular weight of 799.99 g/mol, XLogP of 15.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 169048402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).