N,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline

C78H90N4S2 — CID 23624770

IUPACN,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline
SMILESCCCCCCN1c2ccccc2Sc2cc(/C=C/c3cc(C#Cc4ccc(N(CCCC)CCCC)cc4)c(/C=C/c4ccc5c(c4)Sc4ccccc4N5CCCCCC)cc3C#Cc3ccc(N(CCCC)CCCC)cc3)ccc21
InChIInChI=1S/C78H90N4S2/c1-7-13-19-25-55-81-71-27-21-23-29-75(71)83-77-57-63(39-49-73(77)81)33-43-67-59-66(42-32-62-37-47-70(48-38-62)80(53-17-11-5)54-18-12-6)68(60-65(67)41-31-61-35-45-69(46-36-61)79(51-15-9-3)52-16-10-4)44-34-64-40-50-74-78(58-64)84-76-30-24-22-28-72(76)82(74)56-26-20-14-8-2/h21-24,27-30,33-40,43-50,57-60H,7-20,25-26,51-56H2,1-6H3/b43-33+,44-34+
InChIKeyGJDXYLBPIGGBKA-WRFCJWBBSA-N
MW1147.74 g/mol
LogP22.01
Rot. Bonds28

About N,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline

N,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline (PubChem CID 23624770) has the molecular formula C78H90N4S2 and a molecular weight of 1147.74 g/mol. Its IUPAC name is N,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline
PubChem CID23624770
Molecular FormulaC78H90N4S2
Molecular Weight1147.74 g/mol
Exact Mass1146.66
IUPAC NameN,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline
SMILESCCCCCCN1c2ccccc2Sc2cc(/C=C/c3cc(C#Cc4ccc(N(CCCC)CCCC)cc4)c(/C=C/c4ccc5c(c4)Sc4ccccc4N5CCCCCC)cc3C#Cc3ccc(N(CCCC)CCCC)cc3)ccc21
InChIInChI=1S/C78H90N4S2/c1-7-13-19-25-55-81-71-27-21-23-29-75(71)83-77-57-63(39-49-73(77)81)33-43-67-59-66(42-32-62-37-47-70(48-38-62)80(53-17-11-5)54-18-12-6)68(60-65(67)41-31-61-35-45-69(46-36-61)79(51-15-9-3)52-16-10-4)44-34-64-40-50-74-78(58-64)84-76-30-24-22-28-72(76)82(74)56-26-20-14-8-2/h21-24,27-30,33-40,43-50,57-60H,7-20,25-26,51-56H2,1-6H3/b43-33+,44-34+
InChIKeyGJDXYLBPIGGBKA-WRFCJWBBSA-N
XLogP22.01
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.74
LogP ≤ 522.01
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline?
The IUPAC name of N,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline (CID 23624770) is N,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline?
The canonical SMILES for N,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline is CCCCCCN1c2ccccc2Sc2cc(/C=C/c3cc(C#Cc4ccc(N(CCCC)CCCC)cc4)c(/C=C/c4ccc5c(c4)Sc4ccccc4N5CCCCCC)cc3C#Cc3ccc(N(CCCC)CCCC)cc3)ccc21.
What is the InChIKey of N,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline?
The InChIKey is GJDXYLBPIGGBKA-WRFCJWBBSA-N. The full InChI is InChI=1S/C78H90N4S2/c1-7-13-19-25-55-81-71-27-21-23-29-75(71)83-77-57-63(39-49-73(77)81)33-43-67-59-66(42-32-62-37-47-70(48-38-62)80(53-17-11-5)54-18-12-6)68(60-65(67)41-31-61-35-45-69(46-36-61)79(51-15-9-3)52-16-10-4)44-34-64-40-50-74-78(58-64)84-76-30-24-22-28-72(76)82(74)56-26-20-14-8-2/h21-24,27-30,33-40,43-50,57-60H,7-20,25-26,51-56H2,1-6H3/b43-33+,44-34+.
What are the key properties of N,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline?
N,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline has a molecular weight of 1147.74 g/mol, XLogP of 22.01, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[2-[4-[2-[4-(dibutylamino)phenyl]ethynyl]-2,5-bis[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]phenyl]ethynyl]aniline is sourced from PubChem (CID 23624770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).