N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline

C54H37N — CID 163718769

IUPACN-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C54H37N/c1-3-14-38(15-4-1)43-30-35-54(53(36-43)40-16-5-2-6-17-40)55(45-31-26-41(27-32-45)48-25-13-20-39-18-7-9-21-47(39)48)46-33-28-42(29-34-46)52-37-44-19-8-10-22-49(44)50-23-11-12-24-51(50)52/h1-37H
InChIKeyRMWOKCUVRAELFO-UHFFFAOYSA-N
MW699.90 g/mol
LogP15.28
Rot. Bonds7

About N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline

N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline (PubChem CID 163718769) has the molecular formula C54H37N and a molecular weight of 699.90 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline.

Molecular Properties

Compound NameN-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline
PubChem CID163718769
Molecular FormulaC54H37N
Molecular Weight699.90 g/mol
Exact Mass699.29
IUPAC NameN-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C54H37N/c1-3-14-38(15-4-1)43-30-35-54(53(36-43)40-16-5-2-6-17-40)55(45-31-26-41(27-32-45)48-25-13-20-39-18-7-9-21-47(39)48)46-33-28-42(29-34-46)52-37-44-19-8-10-22-49(44)50-23-11-12-24-51(50)52/h1-37H
InChIKeyRMWOKCUVRAELFO-UHFFFAOYSA-N
XLogP15.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 515.28
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-naphthalen-1-ylphenyl)-2,4-diphenyl-N-(4-phenylphenyl)aniline
CID 155123201
N-(3-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylphenyl)-2,4-diphenylaniline
CID 166566557
N-(4-naphthalen-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-4-(2,4,5-triphenylphenyl)aniline
CID 155122986
N-[4-(3-chrysen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170142122
N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
N-(4-chrysen-6-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline
CID 170140885
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-naphthalen-1-yl-2-phenylphenyl)phenanthren-2-amine
CID 167183092
N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167234610
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 172501733
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 139352901
3-(4-naphthalen-1-ylphenyl)-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
CID 177274764
4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
CID 170054686

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline?
The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline (CID 163718769) is N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline.
What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline?
The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline is c1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline?
The InChIKey is RMWOKCUVRAELFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N/c1-3-14-38(15-4-1)43-30-35-54(53(36-43)40-16-5-2-6-17-40)55(45-31-26-41(27-32-45)48-25-13-20-39-18-7-9-21-47(39)48)46-33-28-42(29-34-46)52-37-44-19-8-10-22-49(44)50-23-11-12-24-51(50)52/h1-37H.
What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline?
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline has a molecular weight of 699.90 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline is sourced from PubChem (CID 163718769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).