2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione

C64H108O8 — CID 102103950

IUPAC2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione
SMILESCCCCCCCCCCOc1cc2c(c(OCCC(C)C)c1OCCCCCCCCCC)C(=O)c1cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCC(C)C)c1C2=O
InChIInChI=1S/C64H108O8/c1-9-13-17-21-25-29-33-37-43-67-55-49-53-57(63(71-47-41-51(5)6)61(55)69-45-39-35-31-27-23-19-15-11-3)60(66)54-50-56(68-44-38-34-30-26-22-18-14-10-2)62(70-46-40-36-32-28-24-20-16-12-4)64(58(54)59(53)65)72-48-42-52(7)8/h49-52H,9-48H2,1-8H3
InChIKeyPXWFFKPZDUBHFI-UHFFFAOYSA-N
MW1005.56 g/mol
LogP19.39
Rot. Bonds48

About 2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione

2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione (PubChem CID 102103950) has the molecular formula C64H108O8 and a molecular weight of 1005.56 g/mol. Its IUPAC name is 2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione
PubChem CID102103950
Molecular FormulaC64H108O8
Molecular Weight1005.56 g/mol
Exact Mass1004.80
IUPAC Name2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione
SMILESCCCCCCCCCCOc1cc2c(c(OCCC(C)C)c1OCCCCCCCCCC)C(=O)c1cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCC(C)C)c1C2=O
InChIInChI=1S/C64H108O8/c1-9-13-17-21-25-29-33-37-43-67-55-49-53-57(63(71-47-41-51(5)6)61(55)69-45-39-35-31-27-23-19-15-11-3)60(66)54-50-56(68-44-38-34-30-26-22-18-14-10-2)62(70-46-40-36-32-28-24-20-16-12-4)64(58(54)59(53)65)72-48-42-52(7)8/h49-52H,9-48H2,1-8H3
InChIKeyPXWFFKPZDUBHFI-UHFFFAOYSA-N
XLogP19.39
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.56
LogP ≤ 519.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione
CID 101100958
4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile
CID 102448963
1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione
CID 102016366
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
1,4,5,8-tetradodecoxyanthracene-9,10-dione
CID 10056702
6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione
CID 102108583
1,2,3,6,7,10,11-heptaoctoxytriphenylene
CID 102010949
6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione
CID 141307534
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione?
The IUPAC name of 2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione (CID 102103950) is 2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione.
What is the SMILES notation for 2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione?
The canonical SMILES for 2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione is CCCCCCCCCCOc1cc2c(c(OCCC(C)C)c1OCCCCCCCCCC)C(=O)c1cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCC(C)C)c1C2=O.
What is the InChIKey of 2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione?
The InChIKey is PXWFFKPZDUBHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H108O8/c1-9-13-17-21-25-29-33-37-43-67-55-49-53-57(63(71-47-41-51(5)6)61(55)69-45-39-35-31-27-23-19-15-11-3)60(66)54-50-56(68-44-38-34-30-26-22-18-14-10-2)62(70-46-40-36-32-28-24-20-16-12-4)64(58(54)59(53)65)72-48-42-52(7)8/h49-52H,9-48H2,1-8H3.
What are the key properties of 2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione?
2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione has a molecular weight of 1005.56 g/mol, XLogP of 19.39, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione is sourced from PubChem (CID 102103950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).