4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline

C58H39N — CID 170140977

IUPAC4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3-c3ccccc3)c2)cc1
InChIInChI=1S/C58H39N/c1-3-12-40(13-4-1)47-19-11-20-52(37-47)59(51-31-26-42(27-32-51)48-24-22-41-14-7-8-18-46(41)36-48)58-35-30-50(39-57(58)43-15-5-2-6-16-43)49-25-23-45-29-33-54-53-21-10-9-17-44(53)28-34-55(54)56(45)38-49/h1-39H
InChIKeyPTSJAYKMVAQJJX-UHFFFAOYSA-N
MW749.96 g/mol
LogP16.44
Rot. Bonds7

About 4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline

4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline (PubChem CID 170140977) has the molecular formula C58H39N and a molecular weight of 749.96 g/mol. Its IUPAC name is 4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline.

Molecular Properties

Compound Name4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline
PubChem CID170140977
Molecular FormulaC58H39N
Molecular Weight749.96 g/mol
Exact Mass749.31
IUPAC Name4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3-c3ccccc3)c2)cc1
InChIInChI=1S/C58H39N/c1-3-12-40(13-4-1)47-19-11-20-52(37-47)59(51-31-26-42(27-32-51)48-24-22-41-14-7-8-18-46(41)36-48)58-35-30-50(39-57(58)43-15-5-2-6-16-43)49-25-23-45-29-33-54-53-21-10-9-17-44(53)28-34-55(54)56(45)38-49/h1-39H
InChIKeyPTSJAYKMVAQJJX-UHFFFAOYSA-N
XLogP16.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 516.44
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

4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170140942
2-(4-chrysen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 170675794
4-(4-chrysen-2-ylphenyl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
CID 170141564
N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline
CID 170141031
N-(4-naphthalen-2-ylphenyl)-N,2-diphenyl-4-(3-phenylphenyl)aniline
CID 155123170
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)chrysen-6-amine
CID 170135464
N-(3-naphthalen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]phenanthren-1-amine
CID 167272714
N-(2,4-diphenylphenyl)-N-phenylphenanthren-1-amine
CID 118369404
1-N-(4-naphthalen-2-ylphenyl)-4-N-phenanthren-3-yl-1-N,4-N-diphenylnaphthalene-1,4-diamine
CID 166917482
3-chrysen-3-yl-N-[3-(4-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 170141642
4-chrysen-1-yl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 170142135
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-(3-phenylphenyl)-2-(4-phenylphenyl)aniline
CID 170141496

Frequently Asked Questions

What is the IUPAC name of 4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline?
The IUPAC name of 4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline (CID 170140977) is 4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline.
What is the SMILES notation for 4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline?
The canonical SMILES for 4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline is c1ccc(-c2cccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3-c3ccccc3)c2)cc1.
What is the InChIKey of 4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline?
The InChIKey is PTSJAYKMVAQJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N/c1-3-12-40(13-4-1)47-19-11-20-52(37-47)59(51-31-26-42(27-32-51)48-24-22-41-14-7-8-18-46(41)36-48)58-35-30-50(39-57(58)43-15-5-2-6-16-43)49-25-23-45-29-33-54-53-21-10-9-17-44(53)28-34-55(54)56(45)38-49/h1-39H.
What are the key properties of 4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline?
4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline has a molecular weight of 749.96 g/mol, XLogP of 16.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 170140977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).