4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene

C70H114O4 — CID 162476666

IUPAC4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene
SMILESCCCCCCCCCCCCOc1ccc(C=Cc2ccc(C=Cc3ccc(CCCCCCOCCCCCC)c(CCCCCCOCCCCCC)c3)cc2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C70H114O4/c1-5-9-13-17-19-21-23-25-29-39-59-73-69-54-52-66(62-70(69)74-60-40-30-26-24-22-20-18-14-10-6-2)50-48-64-45-43-63(44-46-64)47-49-65-51-53-67(41-33-27-31-37-57-71-55-35-15-11-7-3)68(61-65)42-34-28-32-38-58-72-56-36-16-12-8-4/h43-54,61-62H,5-42,55-60H2,1-4H3
InChIKeyYNJYLLTVTLBCCI-UHFFFAOYSA-N
MW1019.68 g/mol
LogP22.03
Rot. Bonds52

About 4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene

4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene (PubChem CID 162476666) has the molecular formula C70H114O4 and a molecular weight of 1019.68 g/mol. Its IUPAC name is 4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene.

Molecular Properties

Compound Name4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene
PubChem CID162476666
Molecular FormulaC70H114O4
Molecular Weight1019.68 g/mol
Exact Mass1018.87
IUPAC Name4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene
SMILESCCCCCCCCCCCCOc1ccc(C=Cc2ccc(C=Cc3ccc(CCCCCCOCCCCCC)c(CCCCCCOCCCCCC)c3)cc2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C70H114O4/c1-5-9-13-17-19-21-23-25-29-39-59-73-69-54-52-66(62-70(69)74-60-40-30-26-24-22-20-18-14-10-6-2)50-48-64-45-43-63(44-46-64)47-49-65-51-53-67(41-33-27-31-37-57-71-55-35-15-11-7-3)68(61-65)42-34-28-32-38-58-72-56-36-16-12-8-4/h43-54,61-62H,5-42,55-60H2,1-4H3
InChIKeyYNJYLLTVTLBCCI-UHFFFAOYSA-N
XLogP22.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.68
LogP ≤ 522.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
CID 167643025
bis(1,2-bis[4-[(E)-2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethane-1,2-dithiolate);nickel
CID 59560822
tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
CID 42624735
(1E,6E)-1-[4-(2-aminoethoxy)-3-nonylphenyl]-7-[4-(2-aminoethoxy)-3-octoxyphenyl]hepta-1,6-diene-3,5-dione
CID 131968486
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
(1E,4Z,6E)-1,7-bis(3,4-dioctadecoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 177472984
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
N-[3,5-bis[(E)-2-(3,4-didecoxyphenyl)ethenyl]phenyl]-3,4-didecoxybenzamide
CID 132525943
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene?
The IUPAC name of 4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene (CID 162476666) is 4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene.
What is the SMILES notation for 4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene?
The canonical SMILES for 4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene is CCCCCCCCCCCCOc1ccc(C=Cc2ccc(C=Cc3ccc(CCCCCCOCCCCCC)c(CCCCCCOCCCCCC)c3)cc2)cc1OCCCCCCCCCCCC.
What is the InChIKey of 4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene?
The InChIKey is YNJYLLTVTLBCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H114O4/c1-5-9-13-17-19-21-23-25-29-39-59-73-69-54-52-66(62-70(69)74-60-40-30-26-24-22-20-18-14-10-6-2)50-48-64-45-43-63(44-46-64)47-49-65-51-53-67(41-33-27-31-37-57-71-55-35-15-11-7-3)68(61-65)42-34-28-32-38-58-72-56-36-16-12-8-4/h43-54,61-62H,5-42,55-60H2,1-4H3.
What are the key properties of 4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene?
4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene has a molecular weight of 1019.68 g/mol, XLogP of 22.03, 52 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[3,4-bis(6-hexoxyhexyl)phenyl]ethenyl]phenyl]ethenyl]-1,2-didodecoxybenzene is sourced from PubChem (CID 162476666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).