2,3,6,7-tetradodecoxy-10H-anthracen-9-one

C62H106O5 — CID 137441076

IUPAC2,3,6,7-tetradodecoxy-10H-anthracen-9-one
SMILESCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCC)C(=O)c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc1C2
InChIInChI=1S/C62H106O5/c1-5-9-13-17-21-25-29-33-37-41-45-64-58-50-54-49-55-51-59(65-46-42-38-34-30-26-22-18-14-10-6-2)61(67-48-44-40-36-32-28-24-20-16-12-8-4)53-57(55)62(63)56(54)52-60(58)66-47-43-39-35-31-27-23-19-15-11-7-3/h50-53H,5-49H2,1-4H3
InChIKeyGSRGJIXKGDVBEZ-UHFFFAOYSA-N
MW931.52 g/mol
LogP20.02
Rot. Bonds48

About 2,3,6,7-tetradodecoxy-10H-anthracen-9-one

2,3,6,7-tetradodecoxy-10H-anthracen-9-one (PubChem CID 137441076) has the molecular formula C62H106O5 and a molecular weight of 931.52 g/mol. Its IUPAC name is 2,3,6,7-tetradodecoxy-10H-anthracen-9-one.

Molecular Properties

Compound Name2,3,6,7-tetradodecoxy-10H-anthracen-9-one
PubChem CID137441076
Molecular FormulaC62H106O5
Molecular Weight931.52 g/mol
Exact Mass930.80
IUPAC Name2,3,6,7-tetradodecoxy-10H-anthracen-9-one
SMILESCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCC)C(=O)c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc1C2
InChIInChI=1S/C62H106O5/c1-5-9-13-17-21-25-29-33-37-41-45-64-58-50-54-49-55-51-59(65-46-42-38-34-30-26-22-18-14-10-6-2)61(67-48-44-40-36-32-28-24-20-16-12-8-4)53-57(55)62(63)56(54)52-60(58)66-47-43-39-35-31-27-23-19-15-11-7-3/h50-53H,5-49H2,1-4H3
InChIKeyGSRGJIXKGDVBEZ-UHFFFAOYSA-N
XLogP20.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.52
LogP ≤ 520.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 56647445
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2,3-dihexadecoxytetracene-5,12-dione
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1,2,4,5-tetrakis-decoxybenzene
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2,3,9,10-tetrahexyl-7,14-dihydropentacene-5,12-dione
CID 23586481
5,14,23-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene-6,15,24-triol
CID 102447981
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
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol
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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetradodecoxy-10H-anthracen-9-one?
The IUPAC name of 2,3,6,7-tetradodecoxy-10H-anthracen-9-one (CID 137441076) is 2,3,6,7-tetradodecoxy-10H-anthracen-9-one.
What is the SMILES notation for 2,3,6,7-tetradodecoxy-10H-anthracen-9-one?
The canonical SMILES for 2,3,6,7-tetradodecoxy-10H-anthracen-9-one is CCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCC)C(=O)c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc1C2.
What is the InChIKey of 2,3,6,7-tetradodecoxy-10H-anthracen-9-one?
The InChIKey is GSRGJIXKGDVBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H106O5/c1-5-9-13-17-21-25-29-33-37-41-45-64-58-50-54-49-55-51-59(65-46-42-38-34-30-26-22-18-14-10-6-2)61(67-48-44-40-36-32-28-24-20-16-12-8-4)53-57(55)62(63)56(54)52-60(58)66-47-43-39-35-31-27-23-19-15-11-7-3/h50-53H,5-49H2,1-4H3.
What are the key properties of 2,3,6,7-tetradodecoxy-10H-anthracen-9-one?
2,3,6,7-tetradodecoxy-10H-anthracen-9-one has a molecular weight of 931.52 g/mol, XLogP of 20.02, 48 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetradodecoxy-10H-anthracen-9-one is sourced from PubChem (CID 137441076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).