bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate

C128H194O16 — CID 102419915

IUPACbis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCCCCCCCOC(=O)c4cccc(C(=O)OCCCCCCCCCCCCOc5cc6c7cc(OCCCCCC)c(OCCCCCC)cc7c7cc(OCCCCCC)c(OCCCCCC)cc7c6cc5OCCCCCC)c4)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C128H194O16/c1-11-21-31-57-74-131-115-89-103-105-91-117(133-76-59-33-23-13-3)121(137-80-63-37-27-17-7)95-109(105)113-99-125(123(139-82-65-39-29-19-9)97-111(113)107(103)93-119(115)135-78-61-35-25-15-5)141-84-67-53-49-45-41-43-47-51-55-69-86-143-127(129)101-72-71-73-102(88-101)128(130)144-87-70-56-52-48-44-42-46-50-54-68-85-142-126-100-114-110-96-122(138-81-64-38-28-18-8)118(134-77-60-34-24-14-4)92-106(110)104-90-116(132-75-58-32-22-12-2)120(136-79-62-36-26-16-6)94-108(104)112(114)98-124(126)140-83-66-40-30-20-10/h71-73,88-100H,11-70,74-87H2,1-10H3
InChIKeyYIUNKYPTQAHYAL-UHFFFAOYSA-N
MW1988.94 g/mol
LogP38.47
Rot. Bonds90

About bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate

bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate (PubChem CID 102419915) has the molecular formula C128H194O16 and a molecular weight of 1988.94 g/mol. Its IUPAC name is bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate
PubChem CID102419915
Molecular FormulaC128H194O16
Molecular Weight1988.94 g/mol
Exact Mass1987.44
IUPAC Namebis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCCCCCCCOC(=O)c4cccc(C(=O)OCCCCCCCCCCCCOc5cc6c7cc(OCCCCCC)c(OCCCCCC)cc7c7cc(OCCCCCC)c(OCCCCCC)cc7c6cc5OCCCCCC)c4)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C128H194O16/c1-11-21-31-57-74-131-115-89-103-105-91-117(133-76-59-33-23-13-3)121(137-80-63-37-27-17-7)95-109(105)113-99-125(123(139-82-65-39-29-19-9)97-111(113)107(103)93-119(115)135-78-61-35-25-15-5)141-84-67-53-49-45-41-43-47-51-55-69-86-143-127(129)101-72-71-73-102(88-101)128(130)144-87-70-56-52-48-44-42-46-50-54-68-85-142-126-100-114-110-96-122(138-81-64-38-28-18-8)118(134-77-60-34-24-14-4)92-106(110)104-90-116(132-75-58-32-22-12-2)120(136-79-62-36-26-16-6)94-108(104)112(114)98-124(126)140-83-66-40-30-20-10/h71-73,88-100H,11-70,74-87H2,1-10H3
InChIKeyYIUNKYPTQAHYAL-UHFFFAOYSA-N
XLogP38.47
TPSA163.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds90
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001988.94
LogP ≤ 538.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate with MolForge

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Related Compounds

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
tetradecyl 3-aminobenzoate
CID 139931873
heptadecyl 3-methylbenzoate
CID 530478
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate
CID 141224319
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
heptadecyl 3-fluorobenzoate
CID 588123

Frequently Asked Questions

What is the IUPAC name of bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate (CID 102419915) is bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCCCCCCCOC(=O)c4cccc(C(=O)OCCCCCCCCCCCCOc5cc6c7cc(OCCCCCC)c(OCCCCCC)cc7c7cc(OCCCCCC)c(OCCCCCC)cc7c6cc5OCCCCCC)c4)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate?
The InChIKey is YIUNKYPTQAHYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H194O16/c1-11-21-31-57-74-131-115-89-103-105-91-117(133-76-59-33-23-13-3)121(137-80-63-37-27-17-7)95-109(105)113-99-125(123(139-82-65-39-29-19-9)97-111(113)107(103)93-119(115)135-78-61-35-25-15-5)141-84-67-53-49-45-41-43-47-51-55-69-86-143-127(129)101-72-71-73-102(88-101)128(130)144-87-70-56-52-48-44-42-46-50-54-68-85-142-126-100-114-110-96-122(138-81-64-38-28-18-8)118(134-77-60-34-24-14-4)92-106(110)104-90-116(132-75-58-32-22-12-2)120(136-79-62-36-26-16-6)94-108(104)112(114)98-124(126)140-83-66-40-30-20-10/h71-73,88-100H,11-70,74-87H2,1-10H3.
What are the key properties of bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate?
bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate has a molecular weight of 1988.94 g/mol, XLogP of 38.47, 90 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 102419915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).