1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione

C47H65NO10 — CID 102016366

IUPAC1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione
SMILESCCCCCCOc1c(OCCCCC)c(OCCCCC)cc2c1C(=O)c1cc(OCCCCC)c(OCCCCC)c(OCc3ccc([N+](=O)[O-])cc3)c1C2=O
InChIInChI=1S/C47H65NO10/c1-6-11-16-21-30-57-46-40-36(31-38(53-26-17-12-7-2)44(46)55-28-19-14-9-4)43(50)41-37(42(40)49)32-39(54-27-18-13-8-3)45(56-29-20-15-10-5)47(41)58-33-34-22-24-35(25-23-34)48(51)52/h22-25,31-32H,6-21,26-30,33H2,1-5H3
InChIKeyCKCYWPPMOWAUFT-UHFFFAOYSA-N
MW804.03 g/mol
LogP12.18
Rot. Bonds30

About 1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione

1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione (PubChem CID 102016366) has the molecular formula C47H65NO10 and a molecular weight of 804.03 g/mol. Its IUPAC name is 1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione
PubChem CID102016366
Molecular FormulaC47H65NO10
Molecular Weight804.03 g/mol
Exact Mass803.46
IUPAC Name1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione
SMILESCCCCCCOc1c(OCCCCC)c(OCCCCC)cc2c1C(=O)c1cc(OCCCCC)c(OCCCCC)c(OCc3ccc([N+](=O)[O-])cc3)c1C2=O
InChIInChI=1S/C47H65NO10/c1-6-11-16-21-30-57-46-40-36(31-38(53-26-17-12-7-2)44(46)55-28-19-14-9-4)43(50)41-37(42(40)49)32-39(54-27-18-13-8-3)45(56-29-20-15-10-5)47(41)58-33-34-22-24-35(25-23-34)48(51)52/h22-25,31-32H,6-21,26-30,33H2,1-5H3
InChIKeyCKCYWPPMOWAUFT-UHFFFAOYSA-N
XLogP12.18
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.03
LogP ≤ 512.18
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione
CID 101100958
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
2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione
CID 102103950
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile
CID 102448963
2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 1333830
1-nitro-4-octadecoxybenzene
CID 4258205
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole
CID 42612577
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341
5-nitro-2-tetradecoxyphenol
CID 19747178

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione?
The IUPAC name of 1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione (CID 102016366) is 1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione.
What is the SMILES notation for 1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione?
The canonical SMILES for 1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione is CCCCCCOc1c(OCCCCC)c(OCCCCC)cc2c1C(=O)c1cc(OCCCCC)c(OCCCCC)c(OCc3ccc([N+](=O)[O-])cc3)c1C2=O.
What is the InChIKey of 1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione?
The InChIKey is CKCYWPPMOWAUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H65NO10/c1-6-11-16-21-30-57-46-40-36(31-38(53-26-17-12-7-2)44(46)55-28-19-14-9-4)43(50)41-37(42(40)49)32-39(54-27-18-13-8-3)45(56-29-20-15-10-5)47(41)58-33-34-22-24-35(25-23-34)48(51)52/h22-25,31-32H,6-21,26-30,33H2,1-5H3.
What are the key properties of 1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione?
1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione has a molecular weight of 804.03 g/mol, XLogP of 12.18, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione is sourced from PubChem (CID 102016366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).