1-chloro-9,10-didodecoxyanthracene

C38H57ClO2 — CID 139930048

IUPAC1-chloro-9,10-didodecoxyanthracene
SMILESCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCC)c2c(Cl)cccc12
InChIInChI=1S/C38H57ClO2/c1-3-5-7-9-11-13-15-17-19-23-30-40-37-32-26-21-22-27-33(32)38(36-34(37)28-25-29-35(36)39)41-31-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-29H,3-20,23-24,30-31H2,1-2H3
InChIKeySFYLMDJBBWSGBU-UHFFFAOYSA-N
MW581.33 g/mol
LogP13.25
Rot. Bonds24

About 1-chloro-9,10-didodecoxyanthracene

1-chloro-9,10-didodecoxyanthracene (PubChem CID 139930048) has the molecular formula C38H57ClO2 and a molecular weight of 581.33 g/mol. Its IUPAC name is 1-chloro-9,10-didodecoxyanthracene.

Molecular Properties

Compound Name1-chloro-9,10-didodecoxyanthracene
PubChem CID139930048
Molecular FormulaC38H57ClO2
Molecular Weight581.33 g/mol
Exact Mass580.40
IUPAC Name1-chloro-9,10-didodecoxyanthracene
SMILESCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCC)c2c(Cl)cccc12
InChIInChI=1S/C38H57ClO2/c1-3-5-7-9-11-13-15-17-19-23-30-40-37-32-26-21-22-27-33(32)38(36-34(37)28-25-29-35(36)39)41-31-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-29H,3-20,23-24,30-31H2,1-2H3
InChIKeySFYLMDJBBWSGBU-UHFFFAOYSA-N
XLogP13.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.33
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9,10-dioctoxyanthracene
CID 21304201
(8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate
CID 23038677
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
1,5,9,10-tetra(tridecoxy)anthracene
CID 139930203
2-chloro-9,10-dioctoxyanthracene
CID 135239618
2-chloro-9,10-diheptoxyanthracene
CID 135239688
2-chloro-9,10-di(pentadecoxy)anthracene
CID 139930219
1,8-dichloro-9-pentoxyanthracene
CID 87876071
2-chloro-9,10-di(tetradecoxy)anthracene
CID 139930208
9-butoxy-1,5-dichloroanthracene
CID 11723453
1,8,9,10-tetra(pentadecoxy)anthracene
CID 139930238
1,8,9,10-tetra(tetradecoxy)anthracene
CID 139930109

Frequently Asked Questions

What is the IUPAC name of 1-chloro-9,10-didodecoxyanthracene?
The IUPAC name of 1-chloro-9,10-didodecoxyanthracene (CID 139930048) is 1-chloro-9,10-didodecoxyanthracene.
What is the SMILES notation for 1-chloro-9,10-didodecoxyanthracene?
The canonical SMILES for 1-chloro-9,10-didodecoxyanthracene is CCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCC)c2c(Cl)cccc12.
What is the InChIKey of 1-chloro-9,10-didodecoxyanthracene?
The InChIKey is SFYLMDJBBWSGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57ClO2/c1-3-5-7-9-11-13-15-17-19-23-30-40-37-32-26-21-22-27-33(32)38(36-34(37)28-25-29-35(36)39)41-31-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-29H,3-20,23-24,30-31H2,1-2H3.
What are the key properties of 1-chloro-9,10-didodecoxyanthracene?
1-chloro-9,10-didodecoxyanthracene has a molecular weight of 581.33 g/mol, XLogP of 13.25, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-9,10-didodecoxyanthracene is sourced from PubChem (CID 139930048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).