N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline

C56H39N — CID 172503170

IUPACN-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccccc2-c2ccccc2-c2ccccc2-c2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C56H39N/c1-3-17-41(18-4-1)48-23-9-10-25-51(48)52-26-11-12-27-53(52)54-28-14-16-30-56(54)57(55-29-15-13-24-50(55)42-19-5-2-6-20-42)46-36-33-40(34-37-46)44-35-38-49-45(39-44)32-31-43-21-7-8-22-47(43)49/h1-39H/i2D,5D,6D,19D,20D
InChIKeyVTGODUNEMHXZTB-VCZADUSTSA-N
MW730.97 g/mol
LogP15.80
Rot. Bonds8

About N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline

N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline (PubChem CID 172503170) has the molecular formula C56H39N and a molecular weight of 730.97 g/mol. Its IUPAC name is N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound NameN-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
PubChem CID172503170
Molecular FormulaC56H39N
Molecular Weight730.97 g/mol
Exact Mass730.34
IUPAC NameN-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccccc2-c2ccccc2-c2ccccc2-c2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C56H39N/c1-3-17-41(18-4-1)48-23-9-10-25-51(48)52-26-11-12-27-53(52)54-28-14-16-30-56(54)57(55-29-15-13-24-50(55)42-19-5-2-6-20-42)46-36-33-40(34-37-46)44-35-38-49-45(39-44)32-31-43-21-7-8-22-47(43)49/h1-39H/i2D,5D,6D,19D,20D
InChIKeyVTGODUNEMHXZTB-VCZADUSTSA-N
XLogP15.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.97
LogP ≤ 515.80
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

N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 172502552
N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine
CID 170136320
N,4-diphenyl-N-[4-[2-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]aniline;N,4-diphenyl-N-[4-[3-[3-[3-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]aniline;N-[4-[4-[3-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[4-[4-[4-(N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino)phenyl]phenyl]phenyl]phenyl]-N-phenylaniline
CID 158064872
N-(4-benzo[g]phenanthren-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 167183106
N-[4-(3-phenylphenyl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 172501728
N-(4-chrysen-2-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 170136262
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene
CID 145242715
N-(4-naphthalen-2-ylphenyl)-N-[2-[4-phenyl-2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 172502025
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171452396
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451676
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
CID 170141173

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline?
The IUPAC name of N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline (CID 172503170) is N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline.
What is the SMILES notation for N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline?
The canonical SMILES for N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2ccccc2N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccccc2-c2ccccc2-c2ccccc2-c2ccccc2)c([2H])c1[2H].
What is the InChIKey of N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline?
The InChIKey is VTGODUNEMHXZTB-VCZADUSTSA-N. The full InChI is InChI=1S/C56H39N/c1-3-17-41(18-4-1)48-23-9-10-25-51(48)52-26-11-12-27-53(52)54-28-14-16-30-56(54)57(55-29-15-13-24-50(55)42-19-5-2-6-20-42)46-36-33-40(34-37-46)44-35-38-49-45(39-44)32-31-43-21-7-8-22-47(43)49/h1-39H/i2D,5D,6D,19D,20D.
What are the key properties of N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline?
N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline has a molecular weight of 730.97 g/mol, XLogP of 15.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 172503170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).