4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline

C30H21N3 — CID 102574675

IUPAC4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline
SMILESNc1ccc(-c2ccc(-c3ccnc4c3ccc3c(-c5ccccc5)ccnc34)cc2)cc1
InChIInChI=1S/C30H21N3/c31-24-12-10-21(11-13-24)20-6-8-23(9-7-20)26-17-19-33-30-28(26)15-14-27-25(16-18-32-29(27)30)22-4-2-1-3-5-22/h1-19H,31H2
InChIKeyDYDLMQWUTOWYGE-UHFFFAOYSA-N
MW423.52 g/mol
LogP7.37
Rot. Bonds3

About 4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline

4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline (PubChem CID 102574675) has the molecular formula C30H21N3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline.

Molecular Properties

Compound Name4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline
PubChem CID102574675
Molecular FormulaC30H21N3
Molecular Weight423.52 g/mol
Exact Mass423.17
IUPAC Name4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline
SMILESNc1ccc(-c2ccc(-c3ccnc4c3ccc3c(-c5ccccc5)ccnc34)cc2)cc1
InChIInChI=1S/C30H21N3/c31-24-12-10-21(11-13-24)20-6-8-23(9-7-20)26-17-19-33-30-28(26)15-14-27-25(16-18-32-29(27)30)22-4-2-1-3-5-22/h1-19H,31H2
InChIKeyDYDLMQWUTOWYGE-UHFFFAOYSA-N
XLogP7.37
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,7-diphenyl-1,10-phenanthroline;thorium(4+);tetrachloride
CID 21087820
tris(4,7-diphenyl-1,10-phenanthroline);hydride;ruthenium;dichloride
CID 173290116
4,7-diphenyl-1,10-phenanthroline;ruthenium;dihydrochloride
CID 173105288
dichlororhodium(1+);bis(4,7-diphenyl-1,10-phenanthroline);chloride
CID 173138363
4-chloro-7-phenyl-1,10-phenanthroline
CID 171832712
4-bromo-7-phenyl-1,10-phenanthroline
CID 18759599
copper(1+);4,7-diphenyl-1,10-phenanthroline;bis(triphenylphosphane)
CID 158177227
tris(4,7-diphenyl-1,10-phenanthroline);fluorophosphonic acid
CID 173166760
4-[4-(2-phenylphenyl)phenyl]aniline
CID 167431375
dichloro(diethyl)stannane;4,7-diphenyl-1,10-phenanthroline
CID 4574299
4-benzyl-7-phenyl-1,10-phenanthroline
CID 142216618
4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline
CID 155336393

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline?
The IUPAC name of 4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline (CID 102574675) is 4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline.
What is the SMILES notation for 4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline?
The canonical SMILES for 4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline is Nc1ccc(-c2ccc(-c3ccnc4c3ccc3c(-c5ccccc5)ccnc34)cc2)cc1.
What is the InChIKey of 4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline?
The InChIKey is DYDLMQWUTOWYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3/c31-24-12-10-21(11-13-24)20-6-8-23(9-7-20)26-17-19-33-30-28(26)15-14-27-25(16-18-32-29(27)30)22-4-2-1-3-5-22/h1-19H,31H2.
What are the key properties of 4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline?
4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline has a molecular weight of 423.52 g/mol, XLogP of 7.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline is sourced from PubChem (CID 102574675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).