4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol

C24H16N2O — CID 137021592

IUPAC4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol
SMILESOc1ccc(C=NN=Cc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C24H16N2O/c27-21-11-4-16(5-12-21)14-25-26-15-20-9-8-19-7-6-17-2-1-3-18-10-13-22(20)24(19)23(17)18/h1-15,27H
InChIKeyQCSXWFLGOXTWFR-UHFFFAOYSA-N
MW348.41 g/mol
LogP5.74
Rot. Bonds3

About 4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol

4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol (PubChem CID 137021592) has the molecular formula C24H16N2O and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol
PubChem CID137021592
Molecular FormulaC24H16N2O
Molecular Weight348.41 g/mol
Exact Mass348.13
IUPAC Name4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol
SMILESOc1ccc(C=NN=Cc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C24H16N2O/c27-21-11-4-16(5-12-21)14-25-26-15-20-9-8-19-7-6-17-2-1-3-18-10-13-22(20)24(19)23(17)18/h1-15,27H
InChIKeyQCSXWFLGOXTWFR-UHFFFAOYSA-N
XLogP5.74
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine
CID 57458952
1-(diazomethyl)pyrene
CID 161167887
(2Z)-1,2-diphenyl-2-[(E)-pyren-1-ylmethylidenehydrazinylidene]ethanone
CID 139051846
4-[[(4-fluorophenyl)methylidenehydrazinylidene]methyl]phenol
CID 136628037
2-[(E)-[(E)-[4-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenyl]methylidenehydrazinylidene]methyl]phenol
CID 135911153
1-(4-methoxyphenyl)-N-[(E)-2-pyren-1-ylethenyl]methanimine
CID 102256917
1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene
CID 132511526
4-(pyren-1-ylmethylideneamino)benzoic acid
CID 102429268
(E)-3-pyren-1-ylprop-2-enal
CID 102183724
4-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]phenol
CID 135559008
N-(pyren-4-ylmethylidene)hydroxylamine
CID 3722226
N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine
CID 20816730

Frequently Asked Questions

What is the IUPAC name of 4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol?
The IUPAC name of 4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol (CID 137021592) is 4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol.
What is the SMILES notation for 4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol?
The canonical SMILES for 4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol is Oc1ccc(C=NN=Cc2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol?
The InChIKey is QCSXWFLGOXTWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O/c27-21-11-4-16(5-12-21)14-25-26-15-20-9-8-19-7-6-17-2-1-3-18-10-13-22(20)24(19)23(17)18/h1-15,27H.
What are the key properties of 4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol?
4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol has a molecular weight of 348.41 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol is sourced from PubChem (CID 137021592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).