10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine

C60H54N4S2 — CID 23624772

IUPAC10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine
SMILESCCCCCCN1c2ccccc2Sc2cc(/C=C/c3cc(C#Cc4ccncc4)c(/C=C/c4ccc5c(c4)Sc4ccccc4N5CCCCCC)cc3C#Cc3ccncc3)ccc21
InChIInChI=1S/C60H54N4S2/c1-3-5-7-13-39-63-53-15-9-11-17-57(53)65-59-41-47(23-29-55(59)63)21-27-51-43-50(26-20-46-33-37-62-38-34-46)52(44-49(51)25-19-45-31-35-61-36-32-45)28-22-48-24-30-56-60(42-48)66-58-18-12-10-16-54(58)64(56)40-14-8-6-4-2/h9-12,15-18,21-24,27-38,41-44H,3-8,13-14,39-40H2,1-2H3/b27-21+,28-22+
InChIKeyGENQQPDBZQLTRF-GPAWKIAZSA-N
MW895.25 g/mol
LogP15.98
Rot. Bonds14

About 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine

10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine (PubChem CID 23624772) has the molecular formula C60H54N4S2 and a molecular weight of 895.25 g/mol. Its IUPAC name is 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine.

Molecular Properties

Compound Name10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine
PubChem CID23624772
Molecular FormulaC60H54N4S2
Molecular Weight895.25 g/mol
Exact Mass894.38
IUPAC Name10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine
SMILESCCCCCCN1c2ccccc2Sc2cc(/C=C/c3cc(C#Cc4ccncc4)c(/C=C/c4ccc5c(c4)Sc4ccccc4N5CCCCCC)cc3C#Cc3ccncc3)ccc21
InChIInChI=1S/C60H54N4S2/c1-3-5-7-13-39-63-53-15-9-11-17-57(53)65-59-41-47(23-29-55(59)63)21-27-51-43-50(26-20-46-33-37-62-38-34-46)52(44-49(51)25-19-45-31-35-61-36-32-45)28-22-48-24-30-56-60(42-48)66-58-18-12-10-16-54(58)64(56)40-14-8-6-4-2/h9-12,15-18,21-24,27-38,41-44H,3-8,13-14,39-40H2,1-2H3/b27-21+,28-22+
InChIKeyGENQQPDBZQLTRF-GPAWKIAZSA-N
XLogP15.98
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.25
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine with MolForge

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Related Compounds

10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine
CID 23624928
10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
CID 102337094
3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine
CID 101433106
3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine
CID 101498833
2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile
CID 69121329
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine
CID 102590042
4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one
CID 122383323
10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
CID 50917885
3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
CID 132515128
10-hexadecylphenothiazine-3-carboxamide
CID 102483865
10-butylphenothiazine;propane
CID 177020956

Frequently Asked Questions

What is the IUPAC name of 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine?
The IUPAC name of 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine (CID 23624772) is 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine.
What is the SMILES notation for 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine?
The canonical SMILES for 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine is CCCCCCN1c2ccccc2Sc2cc(/C=C/c3cc(C#Cc4ccncc4)c(/C=C/c4ccc5c(c4)Sc4ccccc4N5CCCCCC)cc3C#Cc3ccncc3)ccc21.
What is the InChIKey of 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine?
The InChIKey is GENQQPDBZQLTRF-GPAWKIAZSA-N. The full InChI is InChI=1S/C60H54N4S2/c1-3-5-7-13-39-63-53-15-9-11-17-57(53)65-59-41-47(23-29-55(59)63)21-27-51-43-50(26-20-46-33-37-62-38-34-46)52(44-49(51)25-19-45-31-35-61-36-32-45)28-22-48-24-30-56-60(42-48)66-58-18-12-10-16-54(58)64(56)40-14-8-6-4-2/h9-12,15-18,21-24,27-38,41-44H,3-8,13-14,39-40H2,1-2H3/b27-21+,28-22+.
What are the key properties of 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine?
10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine has a molecular weight of 895.25 g/mol, XLogP of 15.98, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine is sourced from PubChem (CID 23624772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).