4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile

C81H123NO9 — CID 102448963

IUPAC4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile
SMILESCCCCCCCCCCOc1cc2c(c(OCCCCCCCCCC)c1OCCCCCCCCCC)C(=O)c1cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)c1C2=O
InChIInChI=1S/C81H123NO9/c1-6-11-16-21-26-31-36-41-57-86-72-63-70-74(80(90-61-45-40-35-30-25-20-15-10-5)78(72)88-59-43-38-33-28-23-18-13-8-3)76(83)71-64-73(87-58-42-37-32-27-22-17-12-7-2)79(89-60-44-39-34-29-24-19-14-9-4)81(75(71)77(70)84)91-62-47-46-56-85-69-54-52-68(53-55-69)67-50-48-66(65-82)49-51-67/h48-55,63-64H,6-47,56-62H2,1-5H3
InChIKeyLJLBLLAUCQSSEZ-UHFFFAOYSA-N
MW1254.87 g/mol
LogP23.84
Rot. Bonds58

About 4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile

4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile (PubChem CID 102448963) has the molecular formula C81H123NO9 and a molecular weight of 1254.87 g/mol. Its IUPAC name is 4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile
PubChem CID102448963
Molecular FormulaC81H123NO9
Molecular Weight1254.87 g/mol
Exact Mass1253.92
IUPAC Name4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile
SMILESCCCCCCCCCCOc1cc2c(c(OCCCCCCCCCC)c1OCCCCCCCCCC)C(=O)c1cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)c1C2=O
InChIInChI=1S/C81H123NO9/c1-6-11-16-21-26-31-36-41-57-86-72-63-70-74(80(90-61-45-40-35-30-25-20-15-10-5)78(72)88-59-43-38-33-28-23-18-13-8-3)76(83)71-64-73(87-58-42-37-32-27-22-17-12-7-2)79(89-60-44-39-34-29-24-19-14-9-4)81(75(71)77(70)84)91-62-47-46-56-85-69-54-52-68(53-55-69)67-50-48-66(65-82)49-51-67/h48-55,63-64H,6-47,56-62H2,1-5H3
InChIKeyLJLBLLAUCQSSEZ-UHFFFAOYSA-N
XLogP23.84
TPSA122.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds58
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.87
LogP ≤ 523.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile with MolForge

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Related Compounds

4-[4-[8-[3,6,7,8-tetrakis[8-[4-(4-cyanophenyl)phenoxy]octoxy]-4-hydroxy-9,10-dioxoanthracen-2-yl]oxyoctoxy]phenyl]benzonitrile
CID 102448968
2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione
CID 102283831
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
4-decoxybenzonitrile
CID 19021371
2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione
CID 102103950
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione
CID 101100958
1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione
CID 102016366
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile (CID 102448963) is 4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile is CCCCCCCCCCOc1cc2c(c(OCCCCCCCCCC)c1OCCCCCCCCCC)C(=O)c1cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCOc3ccc(-c4ccc(C#N)cc4)cc3)c1C2=O.
What is the InChIKey of 4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile?
The InChIKey is LJLBLLAUCQSSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H123NO9/c1-6-11-16-21-26-31-36-41-57-86-72-63-70-74(80(90-61-45-40-35-30-25-20-15-10-5)78(72)88-59-43-38-33-28-23-18-13-8-3)76(83)71-64-73(87-58-42-37-32-27-22-17-12-7-2)79(89-60-44-39-34-29-24-19-14-9-4)81(75(71)77(70)84)91-62-47-46-56-85-69-54-52-68(53-55-69)67-50-48-66(65-82)49-51-67/h48-55,63-64H,6-47,56-62H2,1-5H3.
What are the key properties of 4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile?
4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile has a molecular weight of 1254.87 g/mol, XLogP of 23.84, 58 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile is sourced from PubChem (CID 102448963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).