N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline

C134H178N4 — CID 102324505

IUPACN,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(/C=C/c2ccc(C#Cc3cc(C#Cc4ccc(/C=C/c5ccc(N(CCCCCCCC)CCCCCCCC)cc5)cc4)c(C#Cc4ccc(/C=C/c5ccc(N(CCCCCCCC)CCCCCCCC)cc5)cc4)cc3C#Cc3ccc(/C=C/c4ccc(N(CCCCCCCC)CCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C134H178N4/c1-9-17-25-33-41-49-105-135(106-50-42-34-26-18-10-2)131-97-85-123(86-98-131)77-65-115-57-69-119(70-58-115)81-93-127-113-129(95-83-121-73-61-117(62-74-121)67-79-125-89-101-133(102-90-125)137(109-53-45-37-29-21-13-5)110-54-46-38-30-22-14-6)130(96-84-122-75-63-118(64-76-122)68-80-126-91-103-134(104-92-126)138(111-55-47-39-31-23-15-7)112-56-48-40-32-24-16-8)114-128(127)94-82-120-71-59-116(60-72-120)66-78-124-87-99-132(100-88-124)136(107-51-43-35-27-19-11-3)108-52-44-36-28-20-12-4/h57-80,85-92,97-104,113-114H,9-56,105-112H2,1-8H3/b77-65+,78-66+,79-67+,80-68+
InChIKeyICCOBHHSSJLLBI-MPNNAJEESA-N
MW1844.93 g/mol
LogP38.08
Rot. Bonds68

About N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline

N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline (PubChem CID 102324505) has the molecular formula C134H178N4 and a molecular weight of 1844.93 g/mol. Its IUPAC name is N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline
PubChem CID102324505
Molecular FormulaC134H178N4
Molecular Weight1844.93 g/mol
Exact Mass1843.41
IUPAC NameN,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(/C=C/c2ccc(C#Cc3cc(C#Cc4ccc(/C=C/c5ccc(N(CCCCCCCC)CCCCCCCC)cc5)cc4)c(C#Cc4ccc(/C=C/c5ccc(N(CCCCCCCC)CCCCCCCC)cc5)cc4)cc3C#Cc3ccc(/C=C/c4ccc(N(CCCCCCCC)CCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C134H178N4/c1-9-17-25-33-41-49-105-135(106-50-42-34-26-18-10-2)131-97-85-123(86-98-131)77-65-115-57-69-119(70-58-115)81-93-127-113-129(95-83-121-73-61-117(62-74-121)67-79-125-89-101-133(102-90-125)137(109-53-45-37-29-21-13-5)110-54-46-38-30-22-14-6)130(96-84-122-75-63-118(64-76-122)68-80-126-91-103-134(104-92-126)138(111-55-47-39-31-23-15-7)112-56-48-40-32-24-16-8)114-128(127)94-82-120-71-59-116(60-72-120)66-78-124-87-99-132(100-88-124)136(107-51-43-35-27-19-11-3)108-52-44-36-28-20-12-4/h57-80,85-92,97-104,113-114H,9-56,105-112H2,1-8H3/b77-65+,78-66+,79-67+,80-68+
InChIKeyICCOBHHSSJLLBI-MPNNAJEESA-N
XLogP38.08
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds68
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001844.93
LogP ≤ 538.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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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Related Compounds

4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
CID 11586243
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dipentylaniline
CID 67935322
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 173386117
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline
CID 102578784
4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline
CID 88596578
N,N-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 6439243
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
4-[(E)-2-[7-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-9,10-dihydrophenanthren-2-yl]ethenyl]-N,N-dihexylaniline
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Frequently Asked Questions

What is the IUPAC name of N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline?
The IUPAC name of N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline (CID 102324505) is N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline.
What is the SMILES notation for N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline?
The canonical SMILES for N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline is CCCCCCCCN(CCCCCCCC)c1ccc(/C=C/c2ccc(C#Cc3cc(C#Cc4ccc(/C=C/c5ccc(N(CCCCCCCC)CCCCCCCC)cc5)cc4)c(C#Cc4ccc(/C=C/c5ccc(N(CCCCCCCC)CCCCCCCC)cc5)cc4)cc3C#Cc3ccc(/C=C/c4ccc(N(CCCCCCCC)CCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline?
The InChIKey is ICCOBHHSSJLLBI-MPNNAJEESA-N. The full InChI is InChI=1S/C134H178N4/c1-9-17-25-33-41-49-105-135(106-50-42-34-26-18-10-2)131-97-85-123(86-98-131)77-65-115-57-69-119(70-58-115)81-93-127-113-129(95-83-121-73-61-117(62-74-121)67-79-125-89-101-133(102-90-125)137(109-53-45-37-29-21-13-5)110-54-46-38-30-22-14-6)130(96-84-122-75-63-118(64-76-122)68-80-126-91-103-134(104-92-126)138(111-55-47-39-31-23-15-7)112-56-48-40-32-24-16-8)114-128(127)94-82-120-71-59-116(60-72-120)66-78-124-87-99-132(100-88-124)136(107-51-43-35-27-19-11-3)108-52-44-36-28-20-12-4/h57-80,85-92,97-104,113-114H,9-56,105-112H2,1-8H3/b77-65+,78-66+,79-67+,80-68+.
What are the key properties of N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline?
N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline has a molecular weight of 1844.93 g/mol, XLogP of 38.08, 68 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline is sourced from PubChem (CID 102324505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).