N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline

C52H35N — CID 118012236

IUPACN,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7ccccc7)ccc7ccc4c5c76)cc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C52H35N/c1-5-13-36(14-6-1)42-27-34-50(49(35-42)38-17-9-3-10-18-38)53(43-19-11-4-12-20-43)44-28-21-39(22-29-44)46-31-24-41-25-32-47-45(37-15-7-2-8-16-37)30-23-40-26-33-48(46)52(41)51(40)47/h1-35H
InChIKeyKEXYSFZBFQPDRO-UHFFFAOYSA-N
MW673.86 g/mol
LogP14.72
Rot. Bonds7

About N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline

N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline (PubChem CID 118012236) has the molecular formula C52H35N and a molecular weight of 673.86 g/mol. Its IUPAC name is N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline.

Molecular Properties

Compound NameN,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline
PubChem CID118012236
Molecular FormulaC52H35N
Molecular Weight673.86 g/mol
Exact Mass673.28
IUPAC NameN,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7ccccc7)ccc7ccc4c5c76)cc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C52H35N/c1-5-13-36(14-6-1)42-27-34-50(49(35-42)38-17-9-3-10-18-38)53(43-19-11-4-12-20-43)44-28-21-39(22-29-44)46-31-24-41-25-32-47-45(37-15-7-2-8-16-37)30-23-40-26-33-48(46)52(41)51(40)47/h1-35H
InChIKeyKEXYSFZBFQPDRO-UHFFFAOYSA-N
XLogP14.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 514.72
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-[6-[4-(N-(2,4-diphenylphenyl)-4-phenylanilino)phenyl]pyren-1-yl]-N-phenyldibenzofuran-2-amine
CID 118012585
N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine
CID 118012272
N,2,4-triphenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 122419765
2-phenyl-N,N,4-tris(4-phenylphenyl)aniline
CID 155123029
N-(2,4-diphenylphenyl)-6-[6-[5-(N-(2,4-diphenylphenyl)anilino)-2-pyridinyl]pyren-1-yl]-N-phenylpyridin-3-amine;N-phenyl-N-(2-phenylphenyl)-6-[6-[5-(N-(2-phenylphenyl)anilino)-2-pyridinyl]pyren-1-yl]pyridin-3-amine
CID 158007003
N,4-diphenyl-N-[4-(6-phenylnaphthalen-2-yl)phenyl]naphthalen-1-amine
CID 139352916
4-(2,4-diphenylphenyl)-2-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 155122963
N-(4-naphthalen-1-ylphenyl)-2,4-diphenyl-N-(4-phenylphenyl)aniline
CID 155123201
N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 58750828
N-(4-naphthalen-2-ylphenyl)-N,2-diphenyl-4-(3-phenylphenyl)aniline
CID 155123170
N-[4-[7-[3-(4-benzo[c]phenanthren-6-yl-N-(2,4-diphenylphenyl)anilino)phenyl]benzo[c]phenanthren-1-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 167183724
N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 118516716

Frequently Asked Questions

What is the IUPAC name of N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline?
The IUPAC name of N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline (CID 118012236) is N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline.
What is the SMILES notation for N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline?
The canonical SMILES for N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7ccccc7)ccc7ccc4c5c76)cc3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline?
The InChIKey is KEXYSFZBFQPDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N/c1-5-13-36(14-6-1)42-27-34-50(49(35-42)38-17-9-3-10-18-38)53(43-19-11-4-12-20-43)44-28-21-39(22-29-44)46-31-24-41-25-32-47-45(37-15-7-2-8-16-37)30-23-40-26-33-48(46)52(41)51(40)47/h1-35H.
What are the key properties of N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline?
N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline has a molecular weight of 673.86 g/mol, XLogP of 14.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline is sourced from PubChem (CID 118012236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).