9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene

C70H82O4 — CID 91359949

IUPAC9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene
SMILESC=C(c1ccc(C(=C)c2c3ccccc3c(C(=C)c3ccc(C(=C)c4ccc(OCCCCCC)c(OCCCCCC)c4)cc3)c3ccccc23)cc1)c1ccc(OCCCCCC)c(OCCCCCC)c1
InChIInChI=1S/C70H82O4/c1-9-13-17-25-45-71-65-43-41-59(49-67(65)73-47-27-19-15-11-3)51(5)55-33-37-57(38-34-55)53(7)69-61-29-21-23-31-63(61)70(64-32-24-22-30-62(64)69)54(8)58-39-35-56(36-40-58)52(6)60-42-44-66(72-46-26-18-14-10-2)68(50-60)74-48-28-20-16-12-4/h21-24,29-44,49-50H,5-20,25-28,45-48H2,1-4H3
InChIKeyGBWGELRHAJHKDJ-UHFFFAOYSA-N
MW987.42 g/mol
LogP20.08
Rot. Bonds32

About 9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene

9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene (PubChem CID 91359949) has the molecular formula C70H82O4 and a molecular weight of 987.42 g/mol. Its IUPAC name is 9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene.

Molecular Properties

Compound Name9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene
PubChem CID91359949
Molecular FormulaC70H82O4
Molecular Weight987.42 g/mol
Exact Mass986.62
IUPAC Name9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene
SMILESC=C(c1ccc(C(=C)c2c3ccccc3c(C(=C)c3ccc(C(=C)c4ccc(OCCCCCC)c(OCCCCCC)c4)cc3)c3ccccc23)cc1)c1ccc(OCCCCCC)c(OCCCCCC)c1
InChIInChI=1S/C70H82O4/c1-9-13-17-25-45-71-65-43-41-59(49-67(65)73-47-27-19-15-11-3)51(5)55-33-37-57(38-34-55)53(7)69-61-29-21-23-31-63(61)70(64-32-24-22-30-62(64)69)54(8)58-39-35-56(36-40-58)52(6)60-42-44-66(72-46-26-18-14-10-2)68(50-60)74-48-28-20-16-12-4/h21-24,29-44,49-50H,5-20,25-28,45-48H2,1-4H3
InChIKeyGBWGELRHAJHKDJ-UHFFFAOYSA-N
XLogP20.08
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.42
LogP ≤ 520.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene?
The IUPAC name of 9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene (CID 91359949) is 9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene.
What is the SMILES notation for 9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene?
The canonical SMILES for 9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene is C=C(c1ccc(C(=C)c2c3ccccc3c(C(=C)c3ccc(C(=C)c4ccc(OCCCCCC)c(OCCCCCC)c4)cc3)c3ccccc23)cc1)c1ccc(OCCCCCC)c(OCCCCCC)c1.
What is the InChIKey of 9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene?
The InChIKey is GBWGELRHAJHKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H82O4/c1-9-13-17-25-45-71-65-43-41-59(49-67(65)73-47-27-19-15-11-3)51(5)55-33-37-57(38-34-55)53(7)69-61-29-21-23-31-63(61)70(64-32-24-22-30-62(64)69)54(8)58-39-35-56(36-40-58)52(6)60-42-44-66(72-46-26-18-14-10-2)68(50-60)74-48-28-20-16-12-4/h21-24,29-44,49-50H,5-20,25-28,45-48H2,1-4H3.
What are the key properties of 9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene?
9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene has a molecular weight of 987.42 g/mol, XLogP of 20.08, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[1-[4-[1-(3,4-dihexoxyphenyl)ethenyl]phenyl]ethenyl]anthracene is sourced from PubChem (CID 91359949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).