4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline

C38H29BN2O2 — CID 87470103

IUPAC4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline
SMILESc1ccc(B(ONc2ccc(-c3cccc4ccccc34)cc2)ONc2ccc(-c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C38H29BN2O2/c1-2-14-32(15-3-1)39(42-40-33-24-20-30(21-25-33)37-18-8-12-28-10-4-6-16-35(28)37)43-41-34-26-22-31(23-27-34)38-19-9-13-29-11-5-7-17-36(29)38/h1-27,40-41H
InChIKeyASGFKFISHNYZSA-UHFFFAOYSA-N
MW556.47 g/mol
LogP9.11
Rot. Bonds9

About 4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline

4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline (PubChem CID 87470103) has the molecular formula C38H29BN2O2 and a molecular weight of 556.47 g/mol. Its IUPAC name is 4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline.

Molecular Properties

Compound Name4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline
PubChem CID87470103
Molecular FormulaC38H29BN2O2
Molecular Weight556.47 g/mol
Exact Mass556.23
IUPAC Name4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline
SMILESc1ccc(B(ONc2ccc(-c3cccc4ccccc34)cc2)ONc2ccc(-c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C38H29BN2O2/c1-2-14-32(15-3-1)39(42-40-33-24-20-30(21-25-33)37-18-8-12-28-10-4-6-16-35(28)37)43-41-34-26-22-31(23-27-34)38-19-9-13-29-11-5-7-17-36(29)38/h1-27,40-41H
InChIKeyASGFKFISHNYZSA-UHFFFAOYSA-N
XLogP9.11
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-naphthalen-1-ylanilino)phenyl]-N-(4-phenylphenyl)aniline
CID 139322198
9-(4-naphthalen-1-ylphenyl)-10-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]anthracene
CID 59557524
N-(4-naphthalen-1-ylphenyl)bicyclo[4.1.0]hepta-2,4-dien-7-amine
CID 147468475
1-[4-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene
CID 10983707
(4-naphthalen-1-ylphenyl) nitrite
CID 87503734
N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine
CID 134359527
4-naphthalen-1-ylbenzoic acid
CID 2760151
5-naphthalen-1-yl-N,2-diphenylaniline
CID 175302178
7-naphthalen-1-yl-N-phenylnaphthalen-2-amine
CID 166714630
1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol
CID 168636588
N-(3-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 177069740
1,3,6,8-tetrakis(4-naphthalen-1-ylphenyl)pyrene
CID 59391173

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline?
The IUPAC name of 4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline (CID 87470103) is 4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline.
What is the SMILES notation for 4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline?
The canonical SMILES for 4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline is c1ccc(B(ONc2ccc(-c3cccc4ccccc34)cc2)ONc2ccc(-c3cccc4ccccc34)cc2)cc1.
What is the InChIKey of 4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline?
The InChIKey is ASGFKFISHNYZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29BN2O2/c1-2-14-32(15-3-1)39(42-40-33-24-20-30(21-25-33)37-18-8-12-28-10-4-6-16-35(28)37)43-41-34-26-22-31(23-27-34)38-19-9-13-29-11-5-7-17-36(29)38/h1-27,40-41H.
What are the key properties of 4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline?
4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline has a molecular weight of 556.47 g/mol, XLogP of 9.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-N-[(4-naphthalen-1-ylanilino)oxy-phenylboranyl]oxyaniline is sourced from PubChem (CID 87470103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).