2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline

C56H37N — CID 171451347

IUPAC2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline
SMILES[2H]c1c([2H])c(N(c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2ccccc2-c2ccccc2)c([2H])c([2H])c1-c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C56H37N/c1-2-15-39(16-3-1)46-21-12-13-28-56(46)57(44-19-14-18-41(35-44)54-37-42-17-4-5-20-45(42)47-22-6-10-26-51(47)54)43-32-29-38(30-33-43)40-31-34-53-50-25-8-7-23-48(50)49-24-9-11-27-52(49)55(53)36-40/h1-37H/i29D,30D,32D,33D
InChIKeyCRVSHMHWGPEUNJ-BFNPSUSZSA-N
MW727.94 g/mol
LogP15.92
Rot. Bonds6

About 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline

2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline (PubChem CID 171451347) has the molecular formula C56H37N and a molecular weight of 727.94 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline
PubChem CID171451347
Molecular FormulaC56H37N
Molecular Weight727.94 g/mol
Exact Mass727.32
IUPAC Name2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline
SMILES[2H]c1c([2H])c(N(c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2ccccc2-c2ccccc2)c([2H])c([2H])c1-c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C56H37N/c1-2-15-39(16-3-1)46-21-12-13-28-56(46)57(44-19-14-18-41(35-44)54-37-42-17-4-5-20-45(42)47-22-6-10-26-51(47)54)43-32-29-38(30-33-43)40-31-34-53-50-25-8-7-23-48(50)49-24-9-11-27-52(49)55(53)36-40/h1-37H/i29D,30D,32D,33D
InChIKeyCRVSHMHWGPEUNJ-BFNPSUSZSA-N
XLogP15.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.94
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-phenyl-4-triphenylen-2-ylaniline
CID 171450999
2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-(2-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
CID 162481154
2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
CID 171451704
2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline
CID 171451806
2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(2-phenylphenyl)-4-(3-phenylphenyl)aniline
CID 171451141
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-(3-phenylphenyl)-2-(4-phenylphenyl)aniline
CID 170141496
2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171451055
2,3,5,6-tetradeuterio-4-phenyl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline
CID 171452550
2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
CID 171451836
2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline
CID 171451140
N-(3-phenanthren-9-ylphenyl)-2-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 167266019
N-[3-(3-chrysen-6-ylphenyl)phenyl]-N-(2-phenylphenyl)naphthalen-2-amine
CID 170141177

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline?
The IUPAC name of 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline (CID 171451347) is 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline is [2H]c1c([2H])c(N(c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2ccccc2-c2ccccc2)c([2H])c([2H])c1-c1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline?
The InChIKey is CRVSHMHWGPEUNJ-BFNPSUSZSA-N. The full InChI is InChI=1S/C56H37N/c1-2-15-39(16-3-1)46-21-12-13-28-56(46)57(44-19-14-18-41(35-44)54-37-42-17-4-5-20-45(42)47-22-6-10-26-51(47)54)43-32-29-38(30-33-43)40-31-34-53-50-25-8-7-23-48(50)49-24-9-11-27-52(49)55(53)36-40/h1-37H/i29D,30D,32D,33D.
What are the key properties of 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline?
2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline has a molecular weight of 727.94 g/mol, XLogP of 15.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline is sourced from PubChem (CID 171451347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).