9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene

C44H50O2 — CID 102099512

IUPAC9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene
SMILESCCCCCCCOc1ccc(/C=C/c2c3ccccc3c(/C=C/c3ccc(OCCCCCCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C44H50O2/c1-3-5-7-9-15-33-45-37-27-21-35(22-28-37)25-31-43-39-17-11-13-19-41(39)44(42-20-14-12-18-40(42)43)32-26-36-23-29-38(30-24-36)46-34-16-10-8-6-4-2/h11-14,17-32H,3-10,15-16,33-34H2,1-2H3/b31-25+,32-26+
InChIKeyWIPYINYCWSBGRC-YESHOFFLSA-N
MW610.88 g/mol
LogP13.03
Rot. Bonds18

About 9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene

9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene (PubChem CID 102099512) has the molecular formula C44H50O2 and a molecular weight of 610.88 g/mol. Its IUPAC name is 9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene.

Molecular Properties

Compound Name9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene
PubChem CID102099512
Molecular FormulaC44H50O2
Molecular Weight610.88 g/mol
Exact Mass610.38
IUPAC Name9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene
SMILESCCCCCCCOc1ccc(/C=C/c2c3ccccc3c(/C=C/c3ccc(OCCCCCCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C44H50O2/c1-3-5-7-9-15-33-45-37-27-21-35(22-28-37)25-31-43-39-17-11-13-19-41(39)44(42-20-14-12-18-40(42)43)32-26-36-23-29-38(30-24-36)46-34-16-10-8-6-4-2/h11-14,17-32H,3-10,15-16,33-34H2,1-2H3/b31-25+,32-26+
InChIKeyWIPYINYCWSBGRC-YESHOFFLSA-N
XLogP13.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.88
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
CID 102406567
4-[2-(4-hexoxyphenyl)ethenyl]pyridine;pyridine
CID 69499097
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium
CID 101054742
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium
CID 100920114

Frequently Asked Questions

What is the IUPAC name of 9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene?
The IUPAC name of 9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene (CID 102099512) is 9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene.
What is the SMILES notation for 9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene?
The canonical SMILES for 9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene is CCCCCCCOc1ccc(/C=C/c2c3ccccc3c(/C=C/c3ccc(OCCCCCCC)cc3)c3ccccc23)cc1.
What is the InChIKey of 9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene?
The InChIKey is WIPYINYCWSBGRC-YESHOFFLSA-N. The full InChI is InChI=1S/C44H50O2/c1-3-5-7-9-15-33-45-37-27-21-35(22-28-37)25-31-43-39-17-11-13-19-41(39)44(42-20-14-12-18-40(42)43)32-26-36-23-29-38(30-24-36)46-34-16-10-8-6-4-2/h11-14,17-32H,3-10,15-16,33-34H2,1-2H3/b31-25+,32-26+.
What are the key properties of 9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene?
9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene has a molecular weight of 610.88 g/mol, XLogP of 13.03, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene is sourced from PubChem (CID 102099512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).