3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine

C66H77N3S3 — CID 101433106

IUPAC3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine
SMILESC=Cc1cccc2c1Sc1cc(/C=C/c3ccc4c(c3)Sc3cc(/C=C/c5ccc6c(c5)Sc5ccccc5N6CCCCCCCC)ccc3N4CCCCCCCC)ccc1N2CCCCCCCC
InChIInChI=1S/C66H77N3S3/c1-5-9-12-15-18-23-43-67-55-28-21-22-30-61(55)70-62-46-50(35-39-56(62)67)31-32-51-36-40-57-63(47-51)71-64-48-52(37-41-58(64)68(57)44-24-19-16-13-10-6-2)33-34-53-38-42-59-65(49-53)72-66-54(8-4)27-26-29-60(66)69(59)45-25-20-17-14-11-7-3/h8,21-22,26-42,46-49H,4-7,9-20,23-25,43-45H2,1-3H3/b32-31+,34-33+
InChIKeyWQUOGZSRAOPSBB-HSBKYFPUSA-N
MW1008.56 g/mol
LogP21.56
Rot. Bonds26

About 3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine

3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine (PubChem CID 101433106) has the molecular formula C66H77N3S3 and a molecular weight of 1008.56 g/mol. Its IUPAC name is 3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine.

Molecular Properties

Compound Name3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine
PubChem CID101433106
Molecular FormulaC66H77N3S3
Molecular Weight1008.56 g/mol
Exact Mass1007.53
IUPAC Name3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine
SMILESC=Cc1cccc2c1Sc1cc(/C=C/c3ccc4c(c3)Sc3cc(/C=C/c5ccc6c(c5)Sc5ccccc5N6CCCCCCCC)ccc3N4CCCCCCCC)ccc1N2CCCCCCCC
InChIInChI=1S/C66H77N3S3/c1-5-9-12-15-18-23-43-67-55-28-21-22-30-61(55)70-62-46-50(35-39-56(62)67)31-32-51-36-40-57-63(47-51)71-64-48-52(37-41-58(64)68(57)44-24-19-16-13-10-6-2)33-34-53-38-42-59-65(49-53)72-66-54(8-4)27-26-29-60(66)69(59)45-25-20-17-14-11-7-3/h8,21-22,26-42,46-49H,4-7,9-20,23-25,43-45H2,1-3H3/b32-31+,34-33+
InChIKeyWQUOGZSRAOPSBB-HSBKYFPUSA-N
XLogP21.56
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.56
LogP ≤ 521.56
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'}

Analyze 3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine with MolForge

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Related Compounds

3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine
CID 101498833
10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
CID 102337094
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
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
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-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
10-hexadecylphenothiazine-3-carboxamide
CID 102483865
10-butylphenothiazine;propane
CID 177020956
3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
CID 132515128
1-bromo-10-dodecylphenothiazine
CID 175144859

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine?
The IUPAC name of 3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine (CID 101433106) is 3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine.
What is the SMILES notation for 3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine?
The canonical SMILES for 3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine is C=Cc1cccc2c1Sc1cc(/C=C/c3ccc4c(c3)Sc3cc(/C=C/c5ccc6c(c5)Sc5ccccc5N6CCCCCCCC)ccc3N4CCCCCCCC)ccc1N2CCCCCCCC.
What is the InChIKey of 3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine?
The InChIKey is WQUOGZSRAOPSBB-HSBKYFPUSA-N. The full InChI is InChI=1S/C66H77N3S3/c1-5-9-12-15-18-23-43-67-55-28-21-22-30-61(55)70-62-46-50(35-39-56(62)67)31-32-51-36-40-57-63(47-51)71-64-48-52(37-41-58(64)68(57)44-24-19-16-13-10-6-2)33-34-53-38-42-59-65(49-53)72-66-54(8-4)27-26-29-60(66)69(59)45-25-20-17-14-11-7-3/h8,21-22,26-42,46-49H,4-7,9-20,23-25,43-45H2,1-3H3/b32-31+,34-33+.
What are the key properties of 3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine?
3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine has a molecular weight of 1008.56 g/mol, XLogP of 21.56, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine is sourced from PubChem (CID 101433106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).