1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene

C140H186O8 — CID 45140994

IUPAC1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene
SMILESC#Cc1cc(OCCCCCCCCCC)c(C#Cc2cc(C#CC#CC#CC#Cc3cc(C#Cc4cc(OCCCCCCCCCC)c(C#C)cc4OCCCCCCCCCC)cc(C#Cc4cc(OCCCCCCCCCC)c(C#C)cc4OCCCCCCCCCC)c3)cc(C#Cc3cc(OCCCCCCCCCC)c(C#C)cc3OCCCCCCCCCC)c2)cc1OCCCCCCCCCC
InChIInChI=1S/C140H186O8/c1-13-25-33-41-49-59-69-79-97-141-133-115-129(137(111-125(133)21-9)145-101-83-73-63-53-45-37-29-17-5)93-89-121-105-119(106-122(109-121)90-94-130-116-134(142-98-80-70-60-50-42-34-26-14-2)126(22-10)112-138(130)146-102-84-74-64-54-46-38-30-18-6)87-77-67-57-58-68-78-88-120-107-123(91-95-131-117-135(143-99-81-71-61-51-43-35-27-15-3)127(23-11)113-139(131)147-103-85-75-65-55-47-39-31-19-7)110-124(108-120)92-96-132-118-136(144-100-82-72-62-52-44-36-28-16-4)128(24-12)114-140(132)148-104-86-76-66-56-48-40-32-20-8/h9-12,105-118H,13-20,25-56,59-66,69-76,79-86,97-104H2,1-8H3
InChIKeyBZELZMVZABAUFP-UHFFFAOYSA-N
MW1997.02 g/mol
LogP36.78
Rot. Bonds80

About 1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene

1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene (PubChem CID 45140994) has the molecular formula C140H186O8 and a molecular weight of 1997.02 g/mol. Its IUPAC name is 1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene.

Molecular Properties

Compound Name1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene
PubChem CID45140994
Molecular FormulaC140H186O8
Molecular Weight1997.02 g/mol
Exact Mass1995.41
IUPAC Name1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene
SMILESC#Cc1cc(OCCCCCCCCCC)c(C#Cc2cc(C#CC#CC#CC#Cc3cc(C#Cc4cc(OCCCCCCCCCC)c(C#C)cc4OCCCCCCCCCC)cc(C#Cc4cc(OCCCCCCCCCC)c(C#C)cc4OCCCCCCCCCC)c3)cc(C#Cc3cc(OCCCCCCCCCC)c(C#C)cc3OCCCCCCCCCC)c2)cc1OCCCCCCCCCC
InChIInChI=1S/C140H186O8/c1-13-25-33-41-49-59-69-79-97-141-133-115-129(137(111-125(133)21-9)145-101-83-73-63-53-45-37-29-17-5)93-89-121-105-119(106-122(109-121)90-94-130-116-134(142-98-80-70-60-50-42-34-26-14-2)126(22-10)112-138(130)146-102-84-74-64-54-46-38-30-18-6)87-77-67-57-58-68-78-88-120-107-123(91-95-131-117-135(143-99-81-71-61-51-43-35-27-15-3)127(23-11)113-139(131)147-103-85-75-65-55-47-39-31-19-7)110-124(108-120)92-96-132-118-136(144-100-82-72-62-52-44-36-28-16-4)128(24-12)114-140(132)148-104-86-76-66-56-48-40-32-20-8/h9-12,105-118H,13-20,25-56,59-66,69-76,79-86,97-104H2,1-8H3
InChIKeyBZELZMVZABAUFP-UHFFFAOYSA-N
XLogP36.78
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds80
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001997.02
LogP ≤ 536.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene with MolForge

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Related Compounds

1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene
CID 102274732
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
4-ethynyl-2,5-dioctoxybenzaldehyde
CID 71440726
2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751
2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate
CID 11309318
3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
CID 102478784
bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)
CID 177439785
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
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
1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene
CID 102237958

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene?
The IUPAC name of 1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene (CID 45140994) is 1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene.
What is the SMILES notation for 1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene?
The canonical SMILES for 1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene is C#Cc1cc(OCCCCCCCCCC)c(C#Cc2cc(C#CC#CC#CC#Cc3cc(C#Cc4cc(OCCCCCCCCCC)c(C#C)cc4OCCCCCCCCCC)cc(C#Cc4cc(OCCCCCCCCCC)c(C#C)cc4OCCCCCCCCCC)c3)cc(C#Cc3cc(OCCCCCCCCCC)c(C#C)cc3OCCCCCCCCCC)c2)cc1OCCCCCCCCCC.
What is the InChIKey of 1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene?
The InChIKey is BZELZMVZABAUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C140H186O8/c1-13-25-33-41-49-59-69-79-97-141-133-115-129(137(111-125(133)21-9)145-101-83-73-63-53-45-37-29-17-5)93-89-121-105-119(106-122(109-121)90-94-130-116-134(142-98-80-70-60-50-42-34-26-14-2)126(22-10)112-138(130)146-102-84-74-64-54-46-38-30-18-6)87-77-67-57-58-68-78-88-120-107-123(91-95-131-117-135(143-99-81-71-61-51-43-35-27-15-3)127(23-11)113-139(131)147-103-85-75-65-55-47-39-31-19-7)110-124(108-120)92-96-132-118-136(144-100-82-72-62-52-44-36-28-16-4)128(24-12)114-140(132)148-104-86-76-66-56-48-40-32-20-8/h9-12,105-118H,13-20,25-56,59-66,69-76,79-86,97-104H2,1-8H3.
What are the key properties of 1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene?
1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene has a molecular weight of 1997.02 g/mol, XLogP of 36.78, 80 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene is sourced from PubChem (CID 45140994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).