1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene

C70H82O2 — CID 101402314

IUPAC1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene
SMILESCCCCCCOc1cc(/C=C/c2c(-c3c(C)cc(C)cc3C)cccc2-c2c(C)cc(C)cc2C)c(OCCCCCC)cc1/C=C/c1c(-c2c(C)cc(C)cc2C)cccc1-c1c(C)cc(C)cc1C
InChIInChI=1S/C70H82O2/c1-15-17-19-21-33-71-65-43-58(30-32-60-63(69-53(11)39-47(5)40-54(69)12)27-24-28-64(60)70-55(13)41-48(6)42-56(70)14)66(72-34-22-20-18-16-2)44-57(65)29-31-59-61(67-49(7)35-45(3)36-50(67)8)25-23-26-62(59)68-51(9)37-46(4)38-52(68)10/h23-32,35-44H,15-22,33-34H2,1-14H3/b31-29+,32-30+
InChIKeyYRDLTLGFWUDRCQ-JWTBXLROSA-N
MW955.42 g/mol
LogP20.31
Rot. Bonds20

About 1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene

1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene (PubChem CID 101402314) has the molecular formula C70H82O2 and a molecular weight of 955.42 g/mol. Its IUPAC name is 1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene.

Molecular Properties

Compound Name1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene
PubChem CID101402314
Molecular FormulaC70H82O2
Molecular Weight955.42 g/mol
Exact Mass954.63
IUPAC Name1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene
SMILESCCCCCCOc1cc(/C=C/c2c(-c3c(C)cc(C)cc3C)cccc2-c2c(C)cc(C)cc2C)c(OCCCCCC)cc1/C=C/c1c(-c2c(C)cc(C)cc2C)cccc1-c1c(C)cc(C)cc1C
InChIInChI=1S/C70H82O2/c1-15-17-19-21-33-71-65-43-58(30-32-60-63(69-53(11)39-47(5)40-54(69)12)27-24-28-64(60)70-55(13)41-48(6)42-56(70)14)66(72-34-22-20-18-16-2)44-57(65)29-31-59-61(67-49(7)35-45(3)36-50(67)8)25-23-26-62(59)68-51(9)37-46(4)38-52(68)10/h23-32,35-44H,15-22,33-34H2,1-14H3/b31-29+,32-30+
InChIKeyYRDLTLGFWUDRCQ-JWTBXLROSA-N
XLogP20.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.42
LogP ≤ 520.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[2-[4-[2-[4-[2-[2,5-dihexadecoxy-4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,3,4,5,6-pentafluorobenzene
CID 177389517
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
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene
CID 101045476
1,4-diheptoxy-2-methyl-5-prop-1-enylbenzene
CID 59896216
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124
1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene
CID 58038590
6-[(E)-2-[4-[(E)-2-(1,3-dioxobenzo[de]isoquinolin-6-yl)ethenyl]-2,5-didodecoxyphenyl]ethenyl]benzo[de]isoquinoline-1,3-dione
CID 101466073
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(Z)-2-pyridin-4-ylethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]pyridine
CID 177480609
1-dodecoxy-2-[(E)-2-[5-dodecoxy-4-[(Z)-2-(5-dodecoxy-4-ethenyl-2-methoxyphenyl)ethenyl]-2-methoxyphenyl]ethenyl]-5-ethenyl-4-methoxybenzene
CID 177462913
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene?
The IUPAC name of 1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene (CID 101402314) is 1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene.
What is the SMILES notation for 1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene?
The canonical SMILES for 1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene is CCCCCCOc1cc(/C=C/c2c(-c3c(C)cc(C)cc3C)cccc2-c2c(C)cc(C)cc2C)c(OCCCCCC)cc1/C=C/c1c(-c2c(C)cc(C)cc2C)cccc1-c1c(C)cc(C)cc1C.
What is the InChIKey of 1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene?
The InChIKey is YRDLTLGFWUDRCQ-JWTBXLROSA-N. The full InChI is InChI=1S/C70H82O2/c1-15-17-19-21-33-71-65-43-58(30-32-60-63(69-53(11)39-47(5)40-54(69)12)27-24-28-64(60)70-55(13)41-48(6)42-56(70)14)66(72-34-22-20-18-16-2)44-57(65)29-31-59-61(67-49(7)35-45(3)36-50(67)8)25-23-26-62(59)68-51(9)37-46(4)38-52(68)10/h23-32,35-44H,15-22,33-34H2,1-14H3/b31-29+,32-30+.
What are the key properties of 1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene?
1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene has a molecular weight of 955.42 g/mol, XLogP of 20.31, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(E)-2-[2,6-bis(2,4,6-trimethylphenyl)phenyl]ethenyl]-2,5-dihexoxybenzene is sourced from PubChem (CID 101402314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).