3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline

C58H39N — CID 142614449

IUPAC3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4cccc(-c5ccc6ccc7ccccc7c6c5)c4)cc3)c2)cc1
InChIInChI=1S/C58H39N/c1-2-12-40(13-3-1)45-16-10-17-46(36-45)41-28-32-50(33-29-41)59(51-34-30-44(31-35-51)58-39-49-15-5-7-21-54(49)55-22-8-9-23-56(55)58)52-19-11-18-47(37-52)48-27-26-43-25-24-42-14-4-6-20-53(42)57(43)38-48/h1-39H
InChIKeyDBZUGLLFEZKUDE-UHFFFAOYSA-N
MW749.96 g/mol
LogP16.44
Rot. Bonds7

About 3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline

3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline (PubChem CID 142614449) has the molecular formula C58H39N and a molecular weight of 749.96 g/mol. Its IUPAC name is 3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
PubChem CID142614449
Molecular FormulaC58H39N
Molecular Weight749.96 g/mol
Exact Mass749.31
IUPAC Name3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4cccc(-c5ccc6ccc7ccccc7c6c5)c4)cc3)c2)cc1
InChIInChI=1S/C58H39N/c1-2-12-40(13-3-1)45-16-10-17-46(36-45)41-28-32-50(33-29-41)59(51-34-30-44(31-35-51)58-39-49-15-5-7-21-54(49)55-22-8-9-23-56(55)58)52-19-11-18-47(37-52)48-27-26-43-25-24-42-14-4-6-20-53(42)57(43)38-48/h1-39H
InChIKeyDBZUGLLFEZKUDE-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

N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
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
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539
N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527319
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 164832159
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)naphthalen-2-amine
CID 170135686
3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline
CID 167182365
N-(4-naphthalen-1-ylphenyl)-3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 162481190
3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 170141071
3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566627

Frequently Asked Questions

What is the IUPAC name of 3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
The IUPAC name of 3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline (CID 142614449) is 3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
The canonical SMILES for 3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline is c1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4cccc(-c5ccc6ccc7ccccc7c6c5)c4)cc3)c2)cc1.
What is the InChIKey of 3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
The InChIKey is DBZUGLLFEZKUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N/c1-2-12-40(13-3-1)45-16-10-17-46(36-45)41-28-32-50(33-29-41)59(51-34-30-44(31-35-51)58-39-49-15-5-7-21-54(49)55-22-8-9-23-56(55)58)52-19-11-18-47(37-52)48-27-26-43-25-24-42-14-4-6-20-53(42)57(43)38-48/h1-39H.
What are the key properties of 3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]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 3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 142614449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).