6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene

C46H40Cl2O8 — CID 139930261

IUPAC6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene
SMILESClc1cc2c(OCCOc3ccccc3)c3c(OCCOc4ccccc4)ccc(OCCOc4ccccc4)c3c(OCCOc3ccccc3)c2cc1Cl
InChIInChI=1S/C46H40Cl2O8/c47-39-31-37-38(32-40(39)48)46(56-30-26-52-36-19-11-4-12-20-36)44-42(54-28-24-50-34-15-7-2-8-16-34)22-21-41(53-27-23-49-33-13-5-1-6-14-33)43(44)45(37)55-29-25-51-35-17-9-3-10-18-35/h1-22,31-32H,23-30H2
InChIKeyJYGPMZMXMOQOMK-UHFFFAOYSA-N
MW791.72 g/mol
LogP11.13
Rot. Bonds20

About 6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene

6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene (PubChem CID 139930261) has the molecular formula C46H40Cl2O8 and a molecular weight of 791.72 g/mol. Its IUPAC name is 6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene.

Molecular Properties

Compound Name6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene
PubChem CID139930261
Molecular FormulaC46H40Cl2O8
Molecular Weight791.72 g/mol
Exact Mass790.21
IUPAC Name6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene
SMILESClc1cc2c(OCCOc3ccccc3)c3c(OCCOc4ccccc4)ccc(OCCOc4ccccc4)c3c(OCCOc3ccccc3)c2cc1Cl
InChIInChI=1S/C46H40Cl2O8/c47-39-31-37-38(32-40(39)48)46(56-30-26-52-36-19-11-4-12-20-36)44-42(54-28-24-50-34-15-7-2-8-16-34)22-21-41(53-27-23-49-33-13-5-1-6-14-33)43(44)45(37)55-29-25-51-35-17-9-3-10-18-35/h1-22,31-32H,23-30H2
InChIKeyJYGPMZMXMOQOMK-UHFFFAOYSA-N
XLogP11.13
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.72
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene
CID 139930013
2-chloro-5-methyl-4-(2-phenoxyethoxy)aniline
CID 115555244
5-chloro-2-(2-phenoxyethoxy)benzonitrile
CID 20989483
3-chloro-2-(3-phenoxypropoxy)aniline
CID 107715829
2-phenoxyethylmercury
CID 163598363
2-(chloromethyl)-9,10-bis(2-phenoxyethoxy)anthracene
CID 139930148
[3-bromo-4-(2-phenoxyethoxy)phenyl]methanol
CID 55146760
3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline
CID 43365992
N-[[5-chloro-2-(2-phenoxyethoxy)phenyl]methylidene]hydroxylamine
CID 20984024
(4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012046
2-chloro-6-(2-phenoxyethoxy)benzoic acid
CID 28604962
[3-fluoro-4-(2-phenoxyethoxy)phenyl]methanamine
CID 28965923

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene?
The IUPAC name of 6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene (CID 139930261) is 6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene.
What is the SMILES notation for 6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene?
The canonical SMILES for 6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene is Clc1cc2c(OCCOc3ccccc3)c3c(OCCOc4ccccc4)ccc(OCCOc4ccccc4)c3c(OCCOc3ccccc3)c2cc1Cl.
What is the InChIKey of 6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene?
The InChIKey is JYGPMZMXMOQOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40Cl2O8/c47-39-31-37-38(32-40(39)48)46(56-30-26-52-36-19-11-4-12-20-36)44-42(54-28-24-50-34-15-7-2-8-16-34)22-21-41(53-27-23-49-33-13-5-1-6-14-33)43(44)45(37)55-29-25-51-35-17-9-3-10-18-35/h1-22,31-32H,23-30H2.
What are the key properties of 6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene?
6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene has a molecular weight of 791.72 g/mol, XLogP of 11.13, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene is sourced from PubChem (CID 139930261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).