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

C50H33N — CID 171450999

IUPAC2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-phenyl-4-triphenylen-2-ylaniline
SMILES[2H]c1c([2H])c(N(c2ccccc2)c2cccc(-c3cc4ccccc4c4ccccc34)c2)c([2H])c([2H])c1-c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C50H33N/c1-2-15-38(16-3-1)51(40-17-12-14-36(31-40)49-33-37-13-4-5-18-41(37)42-19-6-10-23-46(42)49)39-28-25-34(26-29-39)35-27-30-48-45-22-8-7-20-43(45)44-21-9-11-24-47(44)50(48)32-35/h1-33H/i25D,26D,28D,29D
InChIKeyMWLJFXAJUCHUKN-KJVZXISESA-N
MW651.85 g/mol
LogP14.26
Rot. Bonds5

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

2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-phenyl-4-triphenylen-2-ylaniline (PubChem CID 171450999) has the molecular formula C50H33N and a molecular weight of 651.85 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-phenyl-4-triphenylen-2-ylaniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-phenyl-4-triphenylen-2-ylaniline
PubChem CID171450999
Molecular FormulaC50H33N
Molecular Weight651.85 g/mol
Exact Mass651.29
IUPAC Name2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-phenyl-4-triphenylen-2-ylaniline
SMILES[2H]c1c([2H])c(N(c2ccccc2)c2cccc(-c3cc4ccccc4c4ccccc34)c2)c([2H])c([2H])c1-c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C50H33N/c1-2-15-38(16-3-1)51(40-17-12-14-36(31-40)49-33-37-13-4-5-18-41(37)42-19-6-10-23-46(42)49)39-28-25-34(26-29-39)35-27-30-48-45-22-8-7-20-43(45)44-21-9-11-24-47(44)50(48)32-35/h1-33H/i25D,26D,28D,29D
InChIKeyMWLJFXAJUCHUKN-KJVZXISESA-N
XLogP14.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 514.26
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)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
CID 171451704
2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)-4-triphenylen-2-ylaniline
CID 171451347
2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
CID 171451836
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567
2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline
CID 171451140
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
CID 171452534
3-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 159059412
2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline
CID 171450906
3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566627
2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 171452161
3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline
CID 20735938
2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171451381

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-phenyl-4-triphenylen-2-ylaniline?
The IUPAC name of 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-phenyl-4-triphenylen-2-ylaniline (CID 171450999) is 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-phenyl-4-triphenylen-2-ylaniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-phenyl-4-triphenylen-2-ylaniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-phenyl-4-triphenylen-2-ylaniline is [2H]c1c([2H])c(N(c2ccccc2)c2cccc(-c3cc4ccccc4c4ccccc34)c2)c([2H])c([2H])c1-c1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-phenyl-4-triphenylen-2-ylaniline?
The InChIKey is MWLJFXAJUCHUKN-KJVZXISESA-N. The full InChI is InChI=1S/C50H33N/c1-2-15-38(16-3-1)51(40-17-12-14-36(31-40)49-33-37-13-4-5-18-41(37)42-19-6-10-23-46(42)49)39-28-25-34(26-29-39)35-27-30-48-45-22-8-7-20-43(45)44-21-9-11-24-47(44)50(48)32-35/h1-33H/i25D,26D,28D,29D.
What are the key properties of 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-phenyl-4-triphenylen-2-ylaniline?
2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-N-phenyl-4-triphenylen-2-ylaniline has a molecular weight of 651.85 g/mol, XLogP of 14.26, 5 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-phenyl-4-triphenylen-2-ylaniline is sourced from PubChem (CID 171450999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).