1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione

C38H54Cl2O4 — CID 100986131

IUPAC1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione
SMILESCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O
InChIInChI=1S/C38H54Cl2O4/c1-3-5-7-9-11-13-15-17-19-21-27-43-31-25-26-32(44-28-22-20-18-16-14-12-10-8-6-4-2)36-35(31)37(41)33-29(39)23-24-30(40)34(33)38(36)42/h23-26H,3-22,27-28H2,1-2H3
InChIKeyMTESSPDXQOKSDU-UHFFFAOYSA-N
MW645.75 g/mol
LogP12.37
Rot. Bonds24

About 1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione

1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione (PubChem CID 100986131) has the molecular formula C38H54Cl2O4 and a molecular weight of 645.75 g/mol. Its IUPAC name is 1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione
PubChem CID100986131
Molecular FormulaC38H54Cl2O4
Molecular Weight645.75 g/mol
Exact Mass644.34
IUPAC Name1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione
SMILESCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O
InChIInChI=1S/C38H54Cl2O4/c1-3-5-7-9-11-13-15-17-19-21-27-43-31-25-26-32(44-28-22-20-18-16-14-12-10-8-6-4-2)36-35(31)37(41)33-29(39)23-24-30(40)34(33)38(36)42/h23-26H,3-22,27-28H2,1-2H3
InChIKeyMTESSPDXQOKSDU-UHFFFAOYSA-N
XLogP12.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,4,5,8-tetradodecoxyanthracene-9,10-dione
CID 10056702
1,2,3-trichloro-4-octoxybenzene
CID 23191648
1,2,3-trichloro-4-pentoxybenzene
CID 101293544
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
1-chloro-4-fluoro-2-octoxybenzene
CID 114264358
3-chloro-4-nonoxyaniline
CID 43129005
5-chloro-2,3-dipentoxynaphthalene-1,4-dione
CID 23038590
1,2,4-trichloro-5-undecoxybenzene
CID 518118
5-chloro-2-nonoxybenzenesulfonyl chloride
CID 63495663
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene
CID 139930013

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione?
The IUPAC name of 1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione (CID 100986131) is 1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione.
What is the SMILES notation for 1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione?
The canonical SMILES for 1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione is CCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O.
What is the InChIKey of 1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione?
The InChIKey is MTESSPDXQOKSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54Cl2O4/c1-3-5-7-9-11-13-15-17-19-21-27-43-31-25-26-32(44-28-22-20-18-16-14-12-10-8-6-4-2)36-35(31)37(41)33-29(39)23-24-30(40)34(33)38(36)42/h23-26H,3-22,27-28H2,1-2H3.
What are the key properties of 1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione?
1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione has a molecular weight of 645.75 g/mol, XLogP of 12.37, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione is sourced from PubChem (CID 100986131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).