9,10-bis(3,5-didodecoxyphenyl)anthracene

C74H114O4 — CID 71317271

IUPAC9,10-bis(3,5-didodecoxyphenyl)anthracene
SMILESCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(-c2c3ccccc3c(-c3cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c3)c3ccccc23)c1
InChIInChI=1S/C74H114O4/c1-5-9-13-17-21-25-29-33-37-45-53-75-65-57-63(58-66(61-65)76-54-46-38-34-30-26-22-18-14-10-6-2)73-69-49-41-43-51-71(69)74(72-52-44-42-50-70(72)73)64-59-67(77-55-47-39-35-31-27-23-19-15-11-7-3)62-68(60-64)78-56-48-40-36-32-28-24-20-16-12-8-4/h41-44,49-52,57-62H,5-40,45-48,53-56H2,1-4H3
InChIKeyDAGUXCFINXLJSW-UHFFFAOYSA-N
MW1067.72 g/mol
LogP24.53
Rot. Bonds50

About 9,10-bis(3,5-didodecoxyphenyl)anthracene

9,10-bis(3,5-didodecoxyphenyl)anthracene (PubChem CID 71317271) has the molecular formula C74H114O4 and a molecular weight of 1067.72 g/mol. Its IUPAC name is 9,10-bis(3,5-didodecoxyphenyl)anthracene.

Molecular Properties

Compound Name9,10-bis(3,5-didodecoxyphenyl)anthracene
PubChem CID71317271
Molecular FormulaC74H114O4
Molecular Weight1067.72 g/mol
Exact Mass1066.87
IUPAC Name9,10-bis(3,5-didodecoxyphenyl)anthracene
SMILESCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(-c2c3ccccc3c(-c3cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c3)c3ccccc23)c1
InChIInChI=1S/C74H114O4/c1-5-9-13-17-21-25-29-33-37-45-53-75-65-57-63(58-66(61-65)76-54-46-38-34-30-26-22-18-14-10-6-2)73-69-49-41-43-51-71(69)74(72-52-44-42-50-70(72)73)64-59-67(77-55-47-39-35-31-27-23-19-15-11-7-3)62-68(60-64)78-56-48-40-36-32-28-24-20-16-12-8-4/h41-44,49-52,57-62H,5-40,45-48,53-56H2,1-4H3
InChIKeyDAGUXCFINXLJSW-UHFFFAOYSA-N
XLogP24.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds50
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.72
LogP ≤ 524.53
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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Related Compounds

1,3-dihexadecoxybenzene
CID 12686834
9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene
CID 132531033
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
9,10-dioctoxyanthracene
CID 21304201
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
pentoxybenzene;undecane
CID 174778179
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene
CID 132513797
1-pentoxy-4-phenylbenzene
CID 7021155
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(3,5-didodecoxyphenyl)anthracene?
The IUPAC name of 9,10-bis(3,5-didodecoxyphenyl)anthracene (CID 71317271) is 9,10-bis(3,5-didodecoxyphenyl)anthracene.
What is the SMILES notation for 9,10-bis(3,5-didodecoxyphenyl)anthracene?
The canonical SMILES for 9,10-bis(3,5-didodecoxyphenyl)anthracene is CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(-c2c3ccccc3c(-c3cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c3)c3ccccc23)c1.
What is the InChIKey of 9,10-bis(3,5-didodecoxyphenyl)anthracene?
The InChIKey is DAGUXCFINXLJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H114O4/c1-5-9-13-17-21-25-29-33-37-45-53-75-65-57-63(58-66(61-65)76-54-46-38-34-30-26-22-18-14-10-6-2)73-69-49-41-43-51-71(69)74(72-52-44-42-50-70(72)73)64-59-67(77-55-47-39-35-31-27-23-19-15-11-7-3)62-68(60-64)78-56-48-40-36-32-28-24-20-16-12-8-4/h41-44,49-52,57-62H,5-40,45-48,53-56H2,1-4H3.
What are the key properties of 9,10-bis(3,5-didodecoxyphenyl)anthracene?
9,10-bis(3,5-didodecoxyphenyl)anthracene has a molecular weight of 1067.72 g/mol, XLogP of 24.53, 50 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(3,5-didodecoxyphenyl)anthracene is sourced from PubChem (CID 71317271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).