[4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid

C30H22BNO2 — CID 175216428

IUPAC[4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid
SMILESOB(O)c1ccc(N(c2cccc3ccccc23)c2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C30H22BNO2/c33-31(34)27-19-20-30(26-16-6-5-15-25(26)27)32(28-17-7-11-21-9-1-3-13-23(21)28)29-18-8-12-22-10-2-4-14-24(22)29/h1-20,33-34H
InChIKeyOZMBAAHZLIYJJI-UHFFFAOYSA-N
MW439.32 g/mol
LogP6.30
Rot. Bonds4

About [4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid

[4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid (PubChem CID 175216428) has the molecular formula C30H22BNO2 and a molecular weight of 439.32 g/mol. Its IUPAC name is [4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid.

Molecular Properties

Compound Name[4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid
PubChem CID175216428
Molecular FormulaC30H22BNO2
Molecular Weight439.32 g/mol
Exact Mass439.17
IUPAC Name[4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid
SMILESOB(O)c1ccc(N(c2cccc3ccccc23)c2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C30H22BNO2/c33-31(34)27-19-20-30(26-16-6-5-15-25(26)27)32(28-17-7-11-21-9-1-3-13-23(21)28)29-18-8-12-22-10-2-4-14-24(22)29/h1-20,33-34H
InChIKeyOZMBAAHZLIYJJI-UHFFFAOYSA-N
XLogP6.30
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.32
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid
CID 141468575
naphthalen-1-ylboronic acid;phenylboronic acid
CID 68865440
[4-(4-phenyl-N-(3-phenylphenyl)anilino)naphthalen-1-yl]boronic acid
CID 171410390
[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]boronic acid
CID 57456800
N,N-diphenylnaphthalen-1-amine
CID 11392281
1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine
CID 176881422
N,N-dimethylnaphthalen-1-amine;hydroxylamine
CID 135773162
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556
1,1,2,2-tetranaphthalen-1-ylhydrazine
CID 21439529
4-N-[4-[4-(dimethylamino)-N-naphthalen-1-ylanilino]phenyl]-1-N,1-N-dimethyl-4-N-naphthalen-1-ylbenzene-1,4-diamine
CID 59806587
1-N-[4-[4-(N-naphthalen-1-ylanilino)-N-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]-1-N,4-N,4-N-tris[4-(N-naphthalen-1-ylanilino)phenyl]benzene-1,4-diamine
CID 122607218
(2-naphthalen-1-ylphenyl)boronic acid
CID 66736681

Frequently Asked Questions

What is the IUPAC name of [4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid?
The IUPAC name of [4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid (CID 175216428) is [4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid.
What is the SMILES notation for [4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid?
The canonical SMILES for [4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid is OB(O)c1ccc(N(c2cccc3ccccc23)c2cccc3ccccc23)c2ccccc12.
What is the InChIKey of [4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid?
The InChIKey is OZMBAAHZLIYJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BNO2/c33-31(34)27-19-20-30(26-16-6-5-15-25(26)27)32(28-17-7-11-21-9-1-3-13-23(21)28)29-18-8-12-22-10-2-4-14-24(22)29/h1-20,33-34H.
What are the key properties of [4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid?
[4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid has a molecular weight of 439.32 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dinaphthalen-1-ylamino)naphthalen-1-yl]boronic acid is sourced from PubChem (CID 175216428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).