3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline

C58H39N — CID 142614555

IUPAC3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc(-c4cc5ccccc5c5ccccc45)c3)cc2)cc1
InChIInChI=1S/C58H39N/c1-2-15-40(16-3-1)49-21-8-9-22-50(49)41-29-33-46(34-30-41)59(47-35-31-42(32-36-47)57-38-44-17-4-6-23-51(44)53-25-10-12-27-55(53)57)48-20-14-19-43(37-48)58-39-45-18-5-7-24-52(45)54-26-11-13-28-56(54)58/h1-39H
InChIKeyXZSQFYFBEPPXKP-UHFFFAOYSA-N
MW749.96 g/mol
LogP16.44
Rot. Bonds7

About 3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline

3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline (PubChem CID 142614555) has the molecular formula C58H39N and a molecular weight of 749.96 g/mol. Its IUPAC name is 3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
PubChem CID142614555
Molecular FormulaC58H39N
Molecular Weight749.96 g/mol
Exact Mass749.31
IUPAC Name3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc(-c4cc5ccccc5c5ccccc45)c3)cc2)cc1
InChIInChI=1S/C58H39N/c1-2-15-40(16-3-1)49-21-8-9-22-50(49)41-29-33-46(34-30-41)59(47-35-31-42(32-36-47)57-38-44-17-4-6-23-51(44)53-25-10-12-27-55(53)57)48-20-14-19-43(37-48)58-39-45-18-5-7-24-52(45)54-26-11-13-28-56(54)58/h1-39H
InChIKeyXZSQFYFBEPPXKP-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-(4-naphthalen-1-ylphenyl)-3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 162481190
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567
3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 164832159
N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline
CID 177079964
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,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline
CID 142614676
3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566666
3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline
CID 20735938
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 172501733
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 167264768

Frequently Asked Questions

What is the IUPAC name of 3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The IUPAC name of 3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline (CID 142614555) is 3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The canonical SMILES for 3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline is c1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc(-c4cc5ccccc5c5ccccc45)c3)cc2)cc1.
What is the InChIKey of 3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The InChIKey is XZSQFYFBEPPXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N/c1-2-15-40(16-3-1)49-21-8-9-22-50(49)41-29-33-46(34-30-41)59(47-35-31-42(32-36-47)57-38-44-17-4-6-23-51(44)53-25-10-12-27-55(53)57)48-20-14-19-43(37-48)58-39-45-18-5-7-24-52(45)54-26-11-13-28-56(54)58/h1-39H.
What are the key properties of 3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-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-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 142614555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).