4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol

C27H17NOS — CID 169452370

IUPAC4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol
SMILESOc1ccc(/N=C/c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)s2)cc1
InChIInChI=1S/C27H17NOS/c29-21-10-8-20(9-11-21)28-16-22-12-15-25(30-22)23-13-6-19-5-4-17-2-1-3-18-7-14-24(23)27(19)26(17)18/h1-16,29H/b28-16+
InChIKeyVCZGEMPCLZCHPY-LQKURTRISA-N
MW403.51 g/mol
LogP7.77
Rot. Bonds3

About 4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol

4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol (PubChem CID 169452370) has the molecular formula C27H17NOS and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol.

Molecular Properties

Compound Name4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol
PubChem CID169452370
Molecular FormulaC27H17NOS
Molecular Weight403.51 g/mol
Exact Mass403.10
IUPAC Name4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol
SMILESOc1ccc(/N=C/c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)s2)cc1
InChIInChI=1S/C27H17NOS/c29-21-10-8-20(9-11-21)28-16-22-12-15-25(30-22)23-13-6-19-5-4-17-2-1-3-18-7-14-24(23)27(19)26(17)18/h1-16,29H/b28-16+
InChIKeyVCZGEMPCLZCHPY-LQKURTRISA-N
XLogP7.77
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,8-di(pyren-1-yl)pyrene
CID 58915622
4-methyl-N-(4-methylphenyl)-N-[4-(5-pyren-1-ylthiophen-2-yl)phenyl]aniline
CID 89197983
3-(phenyliminomethyl)phenanthren-4-ol
CID 136826594
4-(pyren-1-ylmethylideneamino)benzoic acid
CID 102429268
4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol
CID 137021592
4-[(4,5-dichlorothiophen-2-yl)methylideneamino]phenol
CID 165347289
N,N-diphenyl-10-(5-pyren-1-ylthiophen-2-yl)anthracen-9-amine
CID 59294877
2,2'-di(pyren-1-yl)-7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]
CID 132531806
2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile
CID 171905071
1-pyren-4-ylpyrene
CID 71343129
4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol
CID 123745545
4-[(5-thiophen-3-ylthiophen-2-yl)methylideneamino]benzoic acid
CID 3380380

Frequently Asked Questions

What is the IUPAC name of 4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol?
The IUPAC name of 4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol (CID 169452370) is 4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol.
What is the SMILES notation for 4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol?
The canonical SMILES for 4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol is Oc1ccc(/N=C/c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)s2)cc1.
What is the InChIKey of 4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol?
The InChIKey is VCZGEMPCLZCHPY-LQKURTRISA-N. The full InChI is InChI=1S/C27H17NOS/c29-21-10-8-20(9-11-21)28-16-22-12-15-25(30-22)23-13-6-19-5-4-17-2-1-3-18-7-14-24(23)27(19)26(17)18/h1-16,29H/b28-16+.
What are the key properties of 4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol?
4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol has a molecular weight of 403.51 g/mol, XLogP of 7.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-pyren-1-ylthiophen-2-yl)methylideneamino]phenol is sourced from PubChem (CID 169452370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).