10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate

C78H92O9 — CID 18767006

IUPAC10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate
SMILESO=C(OCCCCCCCCCCOCC(COCCCCCCCCCCOC(=O)c1c2ccccc2cc2ccccc12)OCCCCCCCCCCOC(=O)c1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C78H92O9/c79-76(73-67-43-25-19-37-60(67)55-61-38-20-26-44-68(61)73)85-52-34-16-10-3-1-7-13-31-49-82-58-66(84-51-33-15-9-5-6-12-18-36-54-87-78(81)75-71-47-29-23-41-64(71)57-65-42-24-30-48-72(65)75)59-83-50-32-14-8-2-4-11-17-35-53-86-77(80)74-69-45-27-21-39-62(69)56-63-40-22-28-46-70(63)74/h19-30,37-48,55-57,66H,1-18,31-36,49-54,58-59H2
InChIKeyBEEMLSZQDXRFKF-UHFFFAOYSA-N
MW1173.58 g/mol
LogP20.26
Rot. Bonds41

About 10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate

10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate (PubChem CID 18767006) has the molecular formula C78H92O9 and a molecular weight of 1173.58 g/mol. Its IUPAC name is 10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate.

Molecular Properties

Compound Name10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate
PubChem CID18767006
Molecular FormulaC78H92O9
Molecular Weight1173.58 g/mol
Exact Mass1172.67
IUPAC Name10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate
SMILESO=C(OCCCCCCCCCCOCC(COCCCCCCCCCCOC(=O)c1c2ccccc2cc2ccccc12)OCCCCCCCCCCOC(=O)c1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C78H92O9/c79-76(73-67-43-25-19-37-60(67)55-61-38-20-26-44-68(61)73)85-52-34-16-10-3-1-7-13-31-49-82-58-66(84-51-33-15-9-5-6-12-18-36-54-87-78(81)75-71-47-29-23-41-64(71)57-65-42-24-30-48-72(65)75)59-83-50-32-14-8-2-4-11-17-35-53-86-77(80)74-69-45-27-21-39-62(69)56-63-40-22-28-46-70(63)74/h19-30,37-48,55-57,66H,1-18,31-36,49-54,58-59H2
InChIKeyBEEMLSZQDXRFKF-UHFFFAOYSA-N
XLogP20.26
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.58
LogP ≤ 520.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-bromobutyl anthracene-9-carboxylate
CID 71345742
2-(3-prop-2-enoyloxypropoxy)ethyl anthracene-9-carboxylate
CID 163713436
2-propoxyethyl anthracene-9-carboxylate
CID 86199632
2-(dimethylamino)ethyl anthracene-9-carboxylate
CID 71404240
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
phenacyl anthracene-9-carboxylate
CID 3297262
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
(2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate
CID 54261077
8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate
CID 18767070
[2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate
CID 59559105
8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid
CID 168985442
hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
CID 3428854

Frequently Asked Questions

What is the IUPAC name of 10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate?
The IUPAC name of 10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate (CID 18767006) is 10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate.
What is the SMILES notation for 10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate?
The canonical SMILES for 10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate is O=C(OCCCCCCCCCCOCC(COCCCCCCCCCCOC(=O)c1c2ccccc2cc2ccccc12)OCCCCCCCCCCOC(=O)c1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate?
The InChIKey is BEEMLSZQDXRFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H92O9/c79-76(73-67-43-25-19-37-60(67)55-61-38-20-26-44-68(61)73)85-52-34-16-10-3-1-7-13-31-49-82-58-66(84-51-33-15-9-5-6-12-18-36-54-87-78(81)75-71-47-29-23-41-64(71)57-65-42-24-30-48-72(65)75)59-83-50-32-14-8-2-4-11-17-35-53-86-77(80)74-69-45-27-21-39-62(69)56-63-40-22-28-46-70(63)74/h19-30,37-48,55-57,66H,1-18,31-36,49-54,58-59H2.
What are the key properties of 10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate?
10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate has a molecular weight of 1173.58 g/mol, XLogP of 20.26, 41 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate is sourced from PubChem (CID 18767006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).