3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline

C56H39N — CID 170054845

IUPAC3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc3-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C56H39N/c1-4-14-40(15-5-1)43-24-26-46(27-25-43)52-37-36-50(39-56(52)55-38-47-20-10-11-21-51(47)53-22-12-13-23-54(53)55)57(48-32-28-44(29-33-48)41-16-6-2-7-17-41)49-34-30-45(31-35-49)42-18-8-3-9-19-42/h1-39H
InChIKeyCJLIIQXEAHHAJD-UHFFFAOYSA-N
MW725.94 g/mol
LogP15.80
Rot. Bonds8

About 3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline

3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline (PubChem CID 170054845) has the molecular formula C56H39N and a molecular weight of 725.94 g/mol. Its IUPAC name is 3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline
PubChem CID170054845
Molecular FormulaC56H39N
Molecular Weight725.94 g/mol
Exact Mass725.31
IUPAC Name3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc3-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C56H39N/c1-4-14-40(15-5-1)43-24-26-46(27-25-43)52-37-36-50(39-56(52)55-38-47-20-10-11-21-51(47)53-22-12-13-23-54(53)55)57(48-32-28-44(29-33-48)41-16-6-2-7-17-41)49-34-30-45(31-35-49)42-18-8-3-9-19-42/h1-39H
InChIKeyCJLIIQXEAHHAJD-UHFFFAOYSA-N
XLogP15.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.94
LogP ≤ 515.80
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-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 167264768
N-(4-naphthalen-1-ylphenyl)-3,4-di(phenanthren-9-yl)-N-(4-phenylphenyl)aniline
CID 170054592
N-[4-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 166742019
3-benzo[c]phenanthren-6-yl-N-(4-phenanthren-9-ylphenyl)-4-phenyl-N-(3-phenylphenyl)aniline
CID 167182365
N-[4-(4-phenanthren-9-yl-3-phenylphenyl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 167003698
N-(3,4-diphenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenanthren-3-amine
CID 177080967
N-[4-(2,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-2-amine
CID 167297488
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,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline
CID 142614676
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539
4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170141753

Frequently Asked Questions

What is the IUPAC name of 3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline?
The IUPAC name of 3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline (CID 170054845) is 3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline.
What is the SMILES notation for 3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline?
The canonical SMILES for 3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc3-c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of 3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline?
The InChIKey is CJLIIQXEAHHAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N/c1-4-14-40(15-5-1)43-24-26-46(27-25-43)52-37-36-50(39-56(52)55-38-47-20-10-11-21-51(47)53-22-12-13-23-54(53)55)57(48-32-28-44(29-33-48)41-16-6-2-7-17-41)49-34-30-45(31-35-49)42-18-8-3-9-19-42/h1-39H.
What are the key properties of 3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline?
3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline has a molecular weight of 725.94 g/mol, XLogP of 15.80, 8 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,N,4-tris(4-phenylphenyl)aniline is sourced from PubChem (CID 170054845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).