6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene

C82H144Cl2O4 — CID 139930013

IUPAC6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene
SMILESCCCCCCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCCCCCCC)c2c(OCCCCCCCCCCCCCCCCC)c3cc(Cl)c(Cl)cc3c(OCCCCCCCCCCCCCCCCC)c12
InChIInChI=1S/C82H144Cl2O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-85-77-65-66-78(86-68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)80-79(77)81(87-69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-71-75(83)76(84)72-74(73)82(80)88-70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-66,71-72H,5-64,67-70H2,1-4H3
InChIKeyZJUNAAZWNMDZST-UHFFFAOYSA-N
MW1264.96 g/mol
LogP30.30
Rot. Bonds68

About 6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene

6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene (PubChem CID 139930013) has the molecular formula C82H144Cl2O4 and a molecular weight of 1264.96 g/mol. Its IUPAC name is 6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene.

Molecular Properties

Compound Name6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene
PubChem CID139930013
Molecular FormulaC82H144Cl2O4
Molecular Weight1264.96 g/mol
Exact Mass1263.04
IUPAC Name6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene
SMILESCCCCCCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCCCCCCC)c2c(OCCCCCCCCCCCCCCCCC)c3cc(Cl)c(Cl)cc3c(OCCCCCCCCCCCCCCCCC)c12
InChIInChI=1S/C82H144Cl2O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-85-77-65-66-78(86-68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)80-79(77)81(87-69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-71-75(83)76(84)72-74(73)82(80)88-70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-66,71-72H,5-64,67-70H2,1-4H3
InChIKeyZJUNAAZWNMDZST-UHFFFAOYSA-N
XLogP30.30
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds68
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001264.96
LogP ≤ 530.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,2,4-trichloro-5-undecoxybenzene
CID 518118
1,4,5,8-tetrahexoxyanthracene
CID 101142141
1,5,9,10-tetra(tridecoxy)anthracene
CID 139930203
6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene
CID 139930261
1,2,3,4-tetrachloro-5-heptoxybenzene
CID 101293567
1,2,3-trichloro-4-octoxybenzene
CID 23191648
3-chloro-4-nonoxyaniline
CID 43129005
1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
1,2,6,7,10,11-hexadodecoxytriphenylene
CID 137441114
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

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene?
The IUPAC name of 6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene (CID 139930013) is 6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene.
What is the SMILES notation for 6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene?
The canonical SMILES for 6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene is CCCCCCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCCCCCCC)c2c(OCCCCCCCCCCCCCCCCC)c3cc(Cl)c(Cl)cc3c(OCCCCCCCCCCCCCCCCC)c12.
What is the InChIKey of 6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene?
The InChIKey is ZJUNAAZWNMDZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H144Cl2O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-85-77-65-66-78(86-68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)80-79(77)81(87-69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-71-75(83)76(84)72-74(73)82(80)88-70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-66,71-72H,5-64,67-70H2,1-4H3.
What are the key properties of 6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene?
6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene has a molecular weight of 1264.96 g/mol, XLogP of 30.30, 68 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene is sourced from PubChem (CID 139930013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).