5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde

C23H22BrNO2S — CID 142714304

IUPAC5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde
SMILESCCCCCCN1c2ccc(Br)cc2Oc2cc(-c3ccc(C=O)s3)ccc21
InChIInChI=1S/C23H22BrNO2S/c1-2-3-4-5-12-25-19-9-6-16(23-11-8-18(15-26)28-23)13-21(19)27-22-14-17(24)7-10-20(22)25/h6-11,13-15H,2-5,12H2,1H3
InChIKeyJZDMTFWVYZYFPK-UHFFFAOYSA-N
MW456.41 g/mol
LogP7.81
Rot. Bonds7

About 5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde

5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde (PubChem CID 142714304) has the molecular formula C23H22BrNO2S and a molecular weight of 456.41 g/mol. Its IUPAC name is 5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde
PubChem CID142714304
Molecular FormulaC23H22BrNO2S
Molecular Weight456.41 g/mol
Exact Mass455.06
IUPAC Name5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde
SMILESCCCCCCN1c2ccc(Br)cc2Oc2cc(-c3ccc(C=O)s3)ccc21
InChIInChI=1S/C23H22BrNO2S/c1-2-3-4-5-12-25-19-9-6-16(23-11-8-18(15-26)28-23)13-21(19)27-22-14-17(24)7-10-20(22)25/h6-11,13-15H,2-5,12H2,1H3
InChIKeyJZDMTFWVYZYFPK-UHFFFAOYSA-N
XLogP7.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,7-dibromo-10-hexylphenoxazine
CID 86076992
5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
CID 141456371
5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde
CID 139258109
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
5-(4-bromo-3-methylphenyl)thiophene-2-carbaldehyde
CID 43363606
ethane;10-hexylphenoxazine
CID 143421722
5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
CID 132566520
2,7-dibromo-9,9-dibutyl-10-hexylacridine
CID 68763521
2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione
CID 122228884
2-(3,7-dibromophenoxazin-10-yl)ethyl methanesulfonate
CID 11123440
5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde
CID 107622632

Frequently Asked Questions

What is the IUPAC name of 5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde (CID 142714304) is 5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde is CCCCCCN1c2ccc(Br)cc2Oc2cc(-c3ccc(C=O)s3)ccc21.
What is the InChIKey of 5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde?
The InChIKey is JZDMTFWVYZYFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO2S/c1-2-3-4-5-12-25-19-9-6-16(23-11-8-18(15-26)28-23)13-21(19)27-22-14-17(24)7-10-20(22)25/h6-11,13-15H,2-5,12H2,1H3.
What are the key properties of 5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde?
5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde has a molecular weight of 456.41 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 142714304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).