[4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate

C32H25N3O2 — CID 102340429

IUPAC[4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate
SMILESNc1ccc(/N=N/c2ccc(OC(=O)CCCc3ccc4ccc5cccc6ccc3c4c56)cc2)cc1
InChIInChI=1S/C32H25N3O2/c33-25-12-14-26(15-13-25)34-35-27-16-18-28(19-17-27)37-30(36)6-2-3-21-7-8-24-10-9-22-4-1-5-23-11-20-29(21)32(24)31(22)23/h1,4-5,7-20H,2-3,6,33H2/b35-34+
InChIKeyQOZRHHLGXIPNBQ-XAHDOWKMSA-N
MW483.57 g/mol
LogP8.51
Rot. Bonds7

About [4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate

[4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate (PubChem CID 102340429) has the molecular formula C32H25N3O2 and a molecular weight of 483.57 g/mol. Its IUPAC name is [4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate.

Molecular Properties

Compound Name[4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate
PubChem CID102340429
Molecular FormulaC32H25N3O2
Molecular Weight483.57 g/mol
Exact Mass483.19
IUPAC Name[4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate
SMILESNc1ccc(/N=N/c2ccc(OC(=O)CCCc3ccc4ccc5cccc6ccc3c4c56)cc2)cc1
InChIInChI=1S/C32H25N3O2/c33-25-12-14-26(15-13-25)34-35-27-16-18-28(19-17-27)37-30(36)6-2-3-21-7-8-24-10-9-22-4-1-5-23-11-20-29(21)32(24)31(22)23/h1,4-5,7-20H,2-3,6,33H2/b35-34+
InChIKeyQOZRHHLGXIPNBQ-XAHDOWKMSA-N
XLogP8.51
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-pyren-1-ylbutanoic acid
CID 158173508
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
pyren-1-yl pentanoate
CID 174878717
1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one
CID 88671643
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631
4-pyren-1-ylbutyl 2-thiophen-3-ylacetate
CID 132512690
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
1-(3-isocyanatopropyl)pyrene
CID 10850703
4-(4,5-dioxopyren-1-yl)butanoic acid
CID 174341530
4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide
CID 90292871

Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate?
The IUPAC name of [4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate (CID 102340429) is [4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate.
What is the SMILES notation for [4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate?
The canonical SMILES for [4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate is Nc1ccc(/N=N/c2ccc(OC(=O)CCCc3ccc4ccc5cccc6ccc3c4c56)cc2)cc1.
What is the InChIKey of [4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate?
The InChIKey is QOZRHHLGXIPNBQ-XAHDOWKMSA-N. The full InChI is InChI=1S/C32H25N3O2/c33-25-12-14-26(15-13-25)34-35-27-16-18-28(19-17-27)37-30(36)6-2-3-21-7-8-24-10-9-22-4-1-5-23-11-20-29(21)32(24)31(22)23/h1,4-5,7-20H,2-3,6,33H2/b35-34+.
What are the key properties of [4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate?
[4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate has a molecular weight of 483.57 g/mol, XLogP of 8.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate is sourced from PubChem (CID 102340429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).