2-(chloromethyl)-9,10-di(heptadecoxy)anthracene

C49H79ClO2 — CID 139929989

IUPAC2-(chloromethyl)-9,10-di(heptadecoxy)anthracene
SMILESCCCCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCCCC)c2cc(CCl)ccc12
InChIInChI=1S/C49H79ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39-51-48-44-35-31-32-36-45(44)49(47-41-43(42-50)37-38-46(47)48)52-40-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-38,41H,3-30,33-34,39-40,42H2,1-2H3
InChIKeyGEZXVRGCOCIZTP-UHFFFAOYSA-N
MW735.62 g/mol
LogP17.23
Rot. Bonds35

About 2-(chloromethyl)-9,10-di(heptadecoxy)anthracene

2-(chloromethyl)-9,10-di(heptadecoxy)anthracene (PubChem CID 139929989) has the molecular formula C49H79ClO2 and a molecular weight of 735.62 g/mol. Its IUPAC name is 2-(chloromethyl)-9,10-di(heptadecoxy)anthracene.

Molecular Properties

Compound Name2-(chloromethyl)-9,10-di(heptadecoxy)anthracene
PubChem CID139929989
Molecular FormulaC49H79ClO2
Molecular Weight735.62 g/mol
Exact Mass734.58
IUPAC Name2-(chloromethyl)-9,10-di(heptadecoxy)anthracene
SMILESCCCCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCCCC)c2cc(CCl)ccc12
InChIInChI=1S/C49H79ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39-51-48-44-35-31-32-36-45(44)49(47-41-43(42-50)37-38-46(47)48)52-40-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-38,41H,3-30,33-34,39-40,42H2,1-2H3
InChIKeyGEZXVRGCOCIZTP-UHFFFAOYSA-N
XLogP17.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.62
LogP ≤ 517.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-9,10-di(undecoxy)anthracene
CID 139929951
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
9,10-dioctoxyanthracene
CID 21304201
2-chloro-9,10-dioctoxyanthracene
CID 135239618
2-chloro-9,10-diheptoxyanthracene
CID 135239688
2-chloro-9,10-di(pentadecoxy)anthracene
CID 139930219
2-chloro-9,10-di(tetradecoxy)anthracene
CID 139930208
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
9,10-bis(2-methoxyethoxy)-2-octadecylanthracene
CID 139845343
2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene
CID 139930148
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-9,10-di(heptadecoxy)anthracene?
The IUPAC name of 2-(chloromethyl)-9,10-di(heptadecoxy)anthracene (CID 139929989) is 2-(chloromethyl)-9,10-di(heptadecoxy)anthracene.
What is the SMILES notation for 2-(chloromethyl)-9,10-di(heptadecoxy)anthracene?
The canonical SMILES for 2-(chloromethyl)-9,10-di(heptadecoxy)anthracene is CCCCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCCCC)c2cc(CCl)ccc12.
What is the InChIKey of 2-(chloromethyl)-9,10-di(heptadecoxy)anthracene?
The InChIKey is GEZXVRGCOCIZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H79ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39-51-48-44-35-31-32-36-45(44)49(47-41-43(42-50)37-38-46(47)48)52-40-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-38,41H,3-30,33-34,39-40,42H2,1-2H3.
What are the key properties of 2-(chloromethyl)-9,10-di(heptadecoxy)anthracene?
2-(chloromethyl)-9,10-di(heptadecoxy)anthracene has a molecular weight of 735.62 g/mol, XLogP of 17.23, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-9,10-di(heptadecoxy)anthracene is sourced from PubChem (CID 139929989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).