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

C102H72O18 — CID 101087654

IUPAC[3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate
SMILESC=CCOc1ccc2cc(C(=O)Oc3cc4c5cc(OC(=O)c6ccc7cc(OCC=C)ccc7c6)c(OC(=O)c6ccc7cc(OCC=C)ccc7c6)cc5c5cc(OC(=O)c6ccc7cc(OCC=C)ccc7c6)c(OC(=O)c6ccc7cc(OCC=C)ccc7c6)cc5c4cc3OC(=O)c3ccc4cc(OCC=C)ccc4c3)ccc2c1
InChIInChI=1S/C102H72O18/c1-7-37-109-79-31-25-61-43-73(19-13-67(61)49-79)97(103)115-91-55-85-86(56-92(91)116-98(104)74-20-14-68-50-80(110-38-8-2)32-26-62(68)44-74)88-58-94(118-100(106)76-22-16-70-52-82(112-40-10-4)34-28-64(70)46-76)96(120-102(108)78-24-18-72-54-84(114-42-12-6)36-30-66(72)48-78)60-90(88)89-59-95(119-101(107)77-23-17-71-53-83(113-41-11-5)35-29-65(71)47-77)93(57-87(85)89)117-99(105)75-21-15-69-51-81(111-39-9-3)33-27-63(69)45-75/h7-36,43-60H,1-6,37-42H2
InChIKeyWJXRWXDGDJWBLK-UHFFFAOYSA-N
MW1585.68 g/mol
LogP22.77
Rot. Bonds30

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

[3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate (PubChem CID 101087654) has the molecular formula C102H72O18 and a molecular weight of 1585.68 g/mol. Its IUPAC name is [3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate
PubChem CID101087654
Molecular FormulaC102H72O18
Molecular Weight1585.68 g/mol
Exact Mass1584.47
IUPAC Name[3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate
SMILESC=CCOc1ccc2cc(C(=O)Oc3cc4c5cc(OC(=O)c6ccc7cc(OCC=C)ccc7c6)c(OC(=O)c6ccc7cc(OCC=C)ccc7c6)cc5c5cc(OC(=O)c6ccc7cc(OCC=C)ccc7c6)c(OC(=O)c6ccc7cc(OCC=C)ccc7c6)cc5c4cc3OC(=O)c3ccc4cc(OCC=C)ccc4c3)ccc2c1
InChIInChI=1S/C102H72O18/c1-7-37-109-79-31-25-61-43-73(19-13-67(61)49-79)97(103)115-91-55-85-86(56-92(91)116-98(104)74-20-14-68-50-80(110-38-8-2)32-26-62(68)44-74)88-58-94(118-100(106)76-22-16-70-52-82(112-40-10-4)34-28-64(70)46-76)96(120-102(108)78-24-18-72-54-84(114-42-12-6)36-30-66(72)48-78)60-90(88)89-59-95(119-101(107)77-23-17-71-53-83(113-41-11-5)35-29-65(71)47-77)93(57-87(85)89)117-99(105)75-21-15-69-51-81(111-39-9-3)33-27-63(69)45-75/h7-36,43-60H,1-6,37-42H2
InChIKeyWJXRWXDGDJWBLK-UHFFFAOYSA-N
XLogP22.77
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.68
LogP ≤ 522.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate
CID 101087651
prop-2-enyl 6-prop-2-enoxynaphthalene-2-carboxylate
CID 90322332
(2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854167
(4-prop-2-enoxyphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139854089
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
[4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate
CID 58471406
prop-2-enyl 6-hydroxy-5-prop-2-enylnaphthalene-2-carboxylate;prop-2-enyl 6-prop-2-enoxynaphthalene-2-carboxylate
CID 160520654
(4-prop-2-enoxyphenyl) 4-methoxybenzoate
CID 71332396
[4-(4-methoxyphenoxy)carbonylphenyl] 4-prop-2-enoxybenzoate
CID 18368747
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 19853406
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
[3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate
CID 59181128

Frequently Asked Questions

What is the IUPAC name of [3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate?
The IUPAC name of [3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate (CID 101087654) is [3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate.
What is the SMILES notation for [3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate?
The canonical SMILES for [3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate is C=CCOc1ccc2cc(C(=O)Oc3cc4c5cc(OC(=O)c6ccc7cc(OCC=C)ccc7c6)c(OC(=O)c6ccc7cc(OCC=C)ccc7c6)cc5c5cc(OC(=O)c6ccc7cc(OCC=C)ccc7c6)c(OC(=O)c6ccc7cc(OCC=C)ccc7c6)cc5c4cc3OC(=O)c3ccc4cc(OCC=C)ccc4c3)ccc2c1.
What is the InChIKey of [3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate?
The InChIKey is WJXRWXDGDJWBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H72O18/c1-7-37-109-79-31-25-61-43-73(19-13-67(61)49-79)97(103)115-91-55-85-86(56-92(91)116-98(104)74-20-14-68-50-80(110-38-8-2)32-26-62(68)44-74)88-58-94(118-100(106)76-22-16-70-52-82(112-40-10-4)34-28-64(70)46-76)96(120-102(108)78-24-18-72-54-84(114-42-12-6)36-30-66(72)48-78)60-90(88)89-59-95(119-101(107)77-23-17-71-53-83(113-41-11-5)35-29-65(71)47-77)93(57-87(85)89)117-99(105)75-21-15-69-51-81(111-39-9-3)33-27-63(69)45-75/h7-36,43-60H,1-6,37-42H2.
What are the key properties of [3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate?
[3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate has a molecular weight of 1585.68 g/mol, XLogP of 22.77, 30 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-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate is sourced from PubChem (CID 101087654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).