1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone

C86H90O6 — CID 25023239

IUPAC1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone
SMILESCCCCCCOc1ccc(-c2c(-c3ccc(-c4ccc(C(C)=O)cc4)cc3)c3cc4c(-c5ccc(-c6ccc(C(C)=O)cc6)cc5)c(-c5ccc(OCCCCCC)c(OCCCCCC)c5)c5ccccc5c4cc3c3ccccc23)cc1OCCCCCC
InChIInChI=1S/C86H90O6/c1-7-11-15-23-51-89-79-49-47-69(55-81(79)91-53-25-17-13-9-3)85-73-29-21-19-27-71(73)75-57-76-72-28-20-22-30-74(72)86(70-48-50-80(90-52-24-16-12-8-2)82(56-70)92-54-26-18-14-10-4)84(68-45-41-66(42-46-68)64-37-33-62(34-38-64)60(6)88)78(76)58-77(75)83(85)67-43-39-65(40-44-67)63-35-31-61(32-36-63)59(5)87/h19-22,27-50,55-58H,7-18,23-26,51-54H2,1-6H3
InChIKeyJTXLFIAQRYKPOL-UHFFFAOYSA-N
MW1219.66 g/mol
LogP24.54
Rot. Bonds32

About 1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone

1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone (PubChem CID 25023239) has the molecular formula C86H90O6 and a molecular weight of 1219.66 g/mol. Its IUPAC name is 1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone
PubChem CID25023239
Molecular FormulaC86H90O6
Molecular Weight1219.66 g/mol
Exact Mass1218.67
IUPAC Name1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone
SMILESCCCCCCOc1ccc(-c2c(-c3ccc(-c4ccc(C(C)=O)cc4)cc3)c3cc4c(-c5ccc(-c6ccc(C(C)=O)cc6)cc5)c(-c5ccc(OCCCCCC)c(OCCCCCC)c5)c5ccccc5c4cc3c3ccccc23)cc1OCCCCCC
InChIInChI=1S/C86H90O6/c1-7-11-15-23-51-89-79-49-47-69(55-81(79)91-53-25-17-13-9-3)85-73-29-21-19-27-71(73)75-57-76-72-28-20-22-30-74(72)86(70-48-50-80(90-52-24-16-12-8-2)82(56-70)92-54-26-18-14-10-4)84(68-45-41-66(42-46-68)64-37-33-62(34-38-64)60(6)88)78(76)58-77(75)83(85)67-43-39-65(40-44-67)63-35-31-61(32-36-63)59(5)87/h19-22,27-50,55-58H,7-18,23-26,51-54H2,1-6H3
InChIKeyJTXLFIAQRYKPOL-UHFFFAOYSA-N
XLogP24.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.66
LogP ≤ 524.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone with MolForge

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Related Compounds

1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione
CID 102189036
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone (CID 25023239) is 1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone is CCCCCCOc1ccc(-c2c(-c3ccc(-c4ccc(C(C)=O)cc4)cc3)c3cc4c(-c5ccc(-c6ccc(C(C)=O)cc6)cc5)c(-c5ccc(OCCCCCC)c(OCCCCCC)c5)c5ccccc5c4cc3c3ccccc23)cc1OCCCCCC.
What is the InChIKey of 1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone?
The InChIKey is JTXLFIAQRYKPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H90O6/c1-7-11-15-23-51-89-79-49-47-69(55-81(79)91-53-25-17-13-9-3)85-73-29-21-19-27-71(73)75-57-76-72-28-20-22-30-74(72)86(70-48-50-80(90-52-24-16-12-8-2)82(56-70)92-54-26-18-14-10-4)84(68-45-41-66(42-46-68)64-37-33-62(34-38-64)60(6)88)78(76)58-77(75)83(85)67-43-39-65(40-44-67)63-35-31-61(32-36-63)59(5)87/h19-22,27-50,55-58H,7-18,23-26,51-54H2,1-6H3.
What are the key properties of 1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone?
1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone has a molecular weight of 1219.66 g/mol, XLogP of 24.54, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[15-[4-(4-acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 25023239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).