1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene

C54H66O9 — CID 101486311

IUPAC1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene
SMILESCCCCCCCCCCOc1ccc(C#Cc2cc(C#Cc3ccc(OCCOCCOCCOC)cc3)cc(C#Cc3ccc(OCCOCCOCCOC)cc3)c2)cc1
InChIInChI=1S/C54H66O9/c1-4-5-6-7-8-9-10-11-30-61-52-24-18-46(19-25-52)12-15-49-43-50(16-13-47-20-26-53(27-21-47)62-41-39-59-37-35-57-33-31-55-2)45-51(44-49)17-14-48-22-28-54(29-23-48)63-42-40-60-38-36-58-34-32-56-3/h18-29,43-45H,4-11,30-42H2,1-3H3
InChIKeyKSASRHZUPASOMS-UHFFFAOYSA-N
MW859.11 g/mol
LogP9.52
Rot. Bonds30

About 1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene

1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene (PubChem CID 101486311) has the molecular formula C54H66O9 and a molecular weight of 859.11 g/mol. Its IUPAC name is 1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene
PubChem CID101486311
Molecular FormulaC54H66O9
Molecular Weight859.11 g/mol
Exact Mass858.47
IUPAC Name1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene
SMILESCCCCCCCCCCOc1ccc(C#Cc2cc(C#Cc3ccc(OCCOCCOCCOC)cc3)cc(C#Cc3ccc(OCCOCCOCCOC)cc3)c2)cc1
InChIInChI=1S/C54H66O9/c1-4-5-6-7-8-9-10-11-30-61-52-24-18-46(19-25-52)12-15-49-43-50(16-13-47-20-26-53(27-21-47)62-41-39-59-37-35-57-33-31-55-2)45-51(44-49)17-14-48-22-28-54(29-23-48)63-42-40-60-38-36-58-34-32-56-3/h18-29,43-45H,4-11,30-42H2,1-3H3
InChIKeyKSASRHZUPASOMS-UHFFFAOYSA-N
XLogP9.52
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.11
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1-[2-(2-hexoxyethoxy)ethoxy]-4-methoxybenzene
CID 58828240
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
1-[2-(2-butoxyethoxy)ethoxy]-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 23626178
1-hexoxy-4-(2-methoxyethoxymethyl)benzene
CID 90322136
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
4-(2-heptoxyethoxy)aniline
CID 43366149
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 102213607

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene?
The IUPAC name of 1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene (CID 101486311) is 1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene?
The canonical SMILES for 1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene is CCCCCCCCCCOc1ccc(C#Cc2cc(C#Cc3ccc(OCCOCCOCCOC)cc3)cc(C#Cc3ccc(OCCOCCOCCOC)cc3)c2)cc1.
What is the InChIKey of 1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene?
The InChIKey is KSASRHZUPASOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66O9/c1-4-5-6-7-8-9-10-11-30-61-52-24-18-46(19-25-52)12-15-49-43-50(16-13-47-20-26-53(27-21-47)62-41-39-59-37-35-57-33-31-55-2)45-51(44-49)17-14-48-22-28-54(29-23-48)63-42-40-60-38-36-58-34-32-56-3/h18-29,43-45H,4-11,30-42H2,1-3H3.
What are the key properties of 1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene?
1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene has a molecular weight of 859.11 g/mol, XLogP of 9.52, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene is sourced from PubChem (CID 101486311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).