cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one

C125H188O8 — CID 91005159

IUPACcyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one
SMILESC1CCCC1.CCCCCCCCCCCCOc1cc(C#Cc2cc(OCCCCCCCCCCCC(=O)C3CCCC3)c(C#Cc3cc(OCCCCCCCCCCCC)c(C#Cc4ccccc4)cc3OCCCCCCCCCCCC)cc2OCCCCCCCCCCCC(=O)C2CCCC2)c(OCCCCCCCCCCCC)cc1C#Cc1ccccc1
InChIInChI=1S/C120H178O8.C5H10/c1-5-9-13-17-21-25-33-41-49-67-91-123-115-99-109(117(97-107(115)85-83-103-73-57-55-58-74-103)125-93-69-51-43-35-27-23-19-15-11-7-3)87-89-111-101-120(128-96-72-54-46-38-30-32-40-48-62-82-114(122)106-79-65-66-80-106)112(102-119(111)127-95-71-53-45-37-29-31-39-47-61-81-113(121)105-77-63-64-78-105)90-88-110-100-116(124-92-68-50-42-34-26-22-18-14-10-6-2)108(86-84-104-75-59-56-60-76-104)98-118(110)126-94-70-52-44-36-28-24-20-16-12-8-4;1-2-4-5-3-1/h55-60,73-76,97-102,105-106H,5-54,61-72,77-82,91-96H2,1-4H3;1-5H2
InChIKeyWSNRCVVHXQONEX-UHFFFAOYSA-N
MW1818.87 g/mol
LogP36.51
Rot. Bonds76

About cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one

cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one (PubChem CID 91005159) has the molecular formula C125H188O8 and a molecular weight of 1818.87 g/mol. Its IUPAC name is cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one.

Molecular Properties

Compound Namecyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one
PubChem CID91005159
Molecular FormulaC125H188O8
Molecular Weight1818.87 g/mol
Exact Mass1817.43
IUPAC Namecyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one
SMILESC1CCCC1.CCCCCCCCCCCCOc1cc(C#Cc2cc(OCCCCCCCCCCCC(=O)C3CCCC3)c(C#Cc3cc(OCCCCCCCCCCCC)c(C#Cc4ccccc4)cc3OCCCCCCCCCCCC)cc2OCCCCCCCCCCCC(=O)C2CCCC2)c(OCCCCCCCCCCCC)cc1C#Cc1ccccc1
InChIInChI=1S/C120H178O8.C5H10/c1-5-9-13-17-21-25-33-41-49-67-91-123-115-99-109(117(97-107(115)85-83-103-73-57-55-58-74-103)125-93-69-51-43-35-27-23-19-15-11-7-3)87-89-111-101-120(128-96-72-54-46-38-30-32-40-48-62-82-114(122)106-79-65-66-80-106)112(102-119(111)127-95-71-53-45-37-29-31-39-47-61-81-113(121)105-77-63-64-78-105)90-88-110-100-116(124-92-68-50-42-34-26-22-18-14-10-6-2)108(86-84-104-75-59-56-60-76-104)98-118(110)126-94-70-52-44-36-28-24-20-16-12-8-4;1-2-4-5-3-1/h55-60,73-76,97-102,105-106H,5-54,61-72,77-82,91-96H2,1-4H3;1-5H2
InChIKeyWSNRCVVHXQONEX-UHFFFAOYSA-N
XLogP36.51
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds76
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001818.87
LogP ≤ 536.51
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 cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one with MolForge

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Related Compounds

1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(cyclopentanecarbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl cyclopentanecarboxylate;cyclopentane
CID 91077199
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate
CID 101235311
1-cyclohexyldecan-1-one
CID 63409715
[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-sulfanylideneacetyl)oxyphenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] 2-sulfanylideneacetate
CID 101336076
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
1-cyclopropyl-6-phenoxyhexan-1-one
CID 64505245
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-cycloheptyl-3-phenoxypropan-1-one
CID 82932359
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
1-cyclohexyl-3-(2-ethoxyphenoxy)propan-1-one
CID 39375404

Frequently Asked Questions

What is the IUPAC name of cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one?
The IUPAC name of cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one (CID 91005159) is cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one.
What is the SMILES notation for cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one?
The canonical SMILES for cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one is C1CCCC1.CCCCCCCCCCCCOc1cc(C#Cc2cc(OCCCCCCCCCCCC(=O)C3CCCC3)c(C#Cc3cc(OCCCCCCCCCCCC)c(C#Cc4ccccc4)cc3OCCCCCCCCCCCC)cc2OCCCCCCCCCCCC(=O)C2CCCC2)c(OCCCCCCCCCCCC)cc1C#Cc1ccccc1.
What is the InChIKey of cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one?
The InChIKey is WSNRCVVHXQONEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H178O8.C5H10/c1-5-9-13-17-21-25-33-41-49-67-91-123-115-99-109(117(97-107(115)85-83-103-73-57-55-58-74-103)125-93-69-51-43-35-27-23-19-15-11-7-3)87-89-111-101-120(128-96-72-54-46-38-30-32-40-48-62-82-114(122)106-79-65-66-80-106)112(102-119(111)127-95-71-53-45-37-29-31-39-47-61-81-113(121)105-77-63-64-78-105)90-88-110-100-116(124-92-68-50-42-34-26-22-18-14-10-6-2)108(86-84-104-75-59-56-60-76-104)98-118(110)126-94-70-52-44-36-28-24-20-16-12-8-4;1-2-4-5-3-1/h55-60,73-76,97-102,105-106H,5-54,61-72,77-82,91-96H2,1-4H3;1-5H2.
What are the key properties of cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one?
cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one has a molecular weight of 1818.87 g/mol, XLogP of 36.51, 76 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one is sourced from PubChem (CID 91005159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).