[3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate

C108H84O18 — CID 101087651

IUPAC[3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate
SMILESC=CCCOc1ccc2cc(C(=O)Oc3cc4c5cc(OC(=O)c6ccc7cc(OCCC=C)ccc7c6)c(OC(=O)c6ccc7cc(OCCC=C)ccc7c6)cc5c5cc(OC(=O)c6ccc7cc(OCCC=C)ccc7c6)c(OC(=O)c6ccc7cc(OCCC=C)ccc7c6)cc5c4cc3OC(=O)c3ccc4cc(OCCC=C)ccc4c3)ccc2c1
InChIInChI=1S/C108H84O18/c1-7-13-43-115-85-37-31-67-49-79(25-19-73(67)55-85)103(109)121-97-61-91-92(62-98(97)122-104(110)80-26-20-74-56-86(116-44-14-8-2)38-32-68(74)50-80)94-64-100(124-106(112)82-28-22-76-58-88(118-46-16-10-4)40-34-70(76)52-82)102(126-108(114)84-30-24-78-60-90(120-48-18-12-6)42-36-72(78)54-84)66-96(94)95-65-101(125-107(113)83-29-23-77-59-89(119-47-17-11-5)41-35-71(77)53-83)99(63-93(91)95)123-105(111)81-27-21-75-57-87(117-45-15-9-3)39-33-69(75)51-81/h7-12,19-42,49-66H,1-6,13-18,43-48H2
InChIKeyIQMGEWITXQRDBL-UHFFFAOYSA-N
MW1669.84 g/mol
LogP25.11
Rot. Bonds36

About [3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate

[3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate (PubChem CID 101087651) has the molecular formula C108H84O18 and a molecular weight of 1669.84 g/mol. Its IUPAC name is [3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate
PubChem CID101087651
Molecular FormulaC108H84O18
Molecular Weight1669.84 g/mol
Exact Mass1668.57
IUPAC Name[3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate
SMILESC=CCCOc1ccc2cc(C(=O)Oc3cc4c5cc(OC(=O)c6ccc7cc(OCCC=C)ccc7c6)c(OC(=O)c6ccc7cc(OCCC=C)ccc7c6)cc5c5cc(OC(=O)c6ccc7cc(OCCC=C)ccc7c6)c(OC(=O)c6ccc7cc(OCCC=C)ccc7c6)cc5c4cc3OC(=O)c3ccc4cc(OCCC=C)ccc4c3)ccc2c1
InChIInChI=1S/C108H84O18/c1-7-13-43-115-85-37-31-67-49-79(25-19-73(67)55-85)103(109)121-97-61-91-92(62-98(97)122-104(110)80-26-20-74-56-86(116-44-14-8-2)38-32-68(74)50-80)94-64-100(124-106(112)82-28-22-76-58-88(118-46-16-10-4)40-34-70(76)52-82)102(126-108(114)84-30-24-78-60-90(120-48-18-12-6)42-36-72(78)54-84)66-96(94)95-65-101(125-107(113)83-29-23-77-59-89(119-47-17-11-5)41-35-71(77)53-83)99(63-93(91)95)123-105(111)81-27-21-75-57-87(117-45-15-9-3)39-33-69(75)51-81/h7-12,19-42,49-66H,1-6,13-18,43-48H2
InChIKeyIQMGEWITXQRDBL-UHFFFAOYSA-N
XLogP25.11
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001669.84
LogP ≤ 525.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate
CID 101087654
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
prop-2-enyl 6-prop-2-enoxynaphthalene-2-carboxylate
CID 90322332
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
(2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854167
(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
CID 86174635
(4-prop-2-enoxyphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139854089
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
CID 59181147
[3,6,7,10,11-pentakis[[4-[6-(5-prop-2-enoyloxypentylsulfanyl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(5-prop-2-enoyloxypentylsulfanyl)hexoxy]benzoate
CID 142704923
[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 59582800
ethenyl [6-(2-hydroxyethoxy)naphthalen-2-yl] carbonate
CID 144801555
[6-(4-hex-5-enoyloxybenzoyl)oxynaphthalen-2-yl] 4-hex-5-enoyloxybenzoate
CID 164792083

Frequently Asked Questions

What is the IUPAC name of [3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate?
The IUPAC name of [3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate (CID 101087651) is [3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate.
What is the SMILES notation for [3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate?
The canonical SMILES for [3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate is C=CCCOc1ccc2cc(C(=O)Oc3cc4c5cc(OC(=O)c6ccc7cc(OCCC=C)ccc7c6)c(OC(=O)c6ccc7cc(OCCC=C)ccc7c6)cc5c5cc(OC(=O)c6ccc7cc(OCCC=C)ccc7c6)c(OC(=O)c6ccc7cc(OCCC=C)ccc7c6)cc5c4cc3OC(=O)c3ccc4cc(OCCC=C)ccc4c3)ccc2c1.
What is the InChIKey of [3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate?
The InChIKey is IQMGEWITXQRDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H84O18/c1-7-13-43-115-85-37-31-67-49-79(25-19-73(67)55-85)103(109)121-97-61-91-92(62-98(97)122-104(110)80-26-20-74-56-86(116-44-14-8-2)38-32-68(74)50-80)94-64-100(124-106(112)82-28-22-76-58-88(118-46-16-10-4)40-34-70(76)52-82)102(126-108(114)84-30-24-78-60-90(120-48-18-12-6)42-36-72(78)54-84)66-96(94)95-65-101(125-107(113)83-29-23-77-59-89(119-47-17-11-5)41-35-71(77)53-83)99(63-93(91)95)123-105(111)81-27-21-75-57-87(117-45-15-9-3)39-33-69(75)51-81/h7-12,19-42,49-66H,1-6,13-18,43-48H2.
What are the key properties of [3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate?
[3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate has a molecular weight of 1669.84 g/mol, XLogP of 25.11, 36 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate is sourced from PubChem (CID 101087651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).