[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

C144H180O30S6 — CID 142704923

IUPAC[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
SMILESC=CC(=O)OCCCCCSCCCCCCOc1ccc(C(=O)Oc2cc3c4cc(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=C)cc5)c(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=C)cc5)cc4c4cc(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=C)cc5)c(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=C)cc5)cc4c3cc2OC(=O)c2ccc(OCCCCCCSCCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C144H180O30S6/c1-7-133(145)163-85-37-25-49-97-175-91-43-19-13-31-79-157-115-67-55-109(56-68-115)139(151)169-127-103-121-122(104-128(127)170-140(152)110-57-69-116(70-58-110)158-80-32-14-20-44-92-176-98-50-26-38-86-164-134(146)8-2)124-106-130(172-142(154)112-61-73-118(74-62-112)160-82-34-16-22-46-94-178-100-52-28-40-88-166-136(148)10-4)132(174-144(156)114-65-77-120(78-66-114)162-84-36-18-24-48-96-180-102-54-30-42-90-168-138(150)12-6)108-126(124)125-107-131(173-143(155)113-63-75-119(76-64-113)161-83-35-17-23-47-95-179-101-53-29-41-89-167-137(149)11-5)129(105-123(121)125)171-141(153)111-59-71-117(72-60-111)159-81-33-15-21-45-93-177-99-51-27-39-87-165-135(147)9-3/h7-12,55-78,103-108H,1-6,13-54,79-102H2
InChIKeyVUBVNDXYFUHIAQ-UHFFFAOYSA-N
MW2583.40 g/mol
LogP33.89
Rot. Bonds102

About [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

[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 (PubChem CID 142704923) has the molecular formula C144H180O30S6 and a molecular weight of 2583.40 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID142704923
Molecular FormulaC144H180O30S6
Molecular Weight2583.40 g/mol
Exact Mass2581.09
IUPAC Name[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
SMILESC=CC(=O)OCCCCCSCCCCCCOc1ccc(C(=O)Oc2cc3c4cc(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=C)cc5)c(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=C)cc5)cc4c4cc(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=C)cc5)c(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=C)cc5)cc4c3cc2OC(=O)c2ccc(OCCCCCCSCCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C144H180O30S6/c1-7-133(145)163-85-37-25-49-97-175-91-43-19-13-31-79-157-115-67-55-109(56-68-115)139(151)169-127-103-121-122(104-128(127)170-140(152)110-57-69-116(70-58-110)158-80-32-14-20-44-92-176-98-50-26-38-86-164-134(146)8-2)124-106-130(172-142(154)112-61-73-118(74-62-112)160-82-34-16-22-46-94-178-100-52-28-40-88-166-136(148)10-4)132(174-144(156)114-65-77-120(78-66-114)162-84-36-18-24-48-96-180-102-54-30-42-90-168-138(150)12-6)108-126(124)125-107-131(173-143(155)113-63-75-119(76-64-113)161-83-35-17-23-47-95-179-101-53-29-41-89-167-137(149)11-5)129(105-123(121)125)171-141(153)111-59-71-117(72-60-111)159-81-33-15-21-45-93-177-99-51-27-39-87-165-135(147)9-3/h7-12,55-78,103-108H,1-6,13-54,79-102H2
InChIKeyVUBVNDXYFUHIAQ-UHFFFAOYSA-N
XLogP33.89
TPSA370.98 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds102
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002583.40
LogP ≤ 533.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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[[4-[6-(5-prop-2-enoyloxypentylsulfanyl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(5-prop-2-enoyloxypentylsulfanyl)hexoxy]benzoate with MolForge

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Related Compounds

[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[3,6,7,10,11-pentakis[[4-[6-[5-(3-phenylprop-2-enoyloxy)pentylsulfanyl]hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-[5-(3-phenylprop-2-enoyloxy)pentylsulfanyl]hexoxy]benzoate
CID 142704921
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
[4-[4-chloro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 18979586
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822
[2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 161125373
[3-[7-[2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]phenyl]heptyl]-4-[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 23374057
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCCCCCSCCCCCCOc1ccc(C(=O)Oc2cc3c4cc(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=C)cc5)c(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=C)cc5)cc4c4cc(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=C)cc5)c(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=C)cc5)cc4c3cc2OC(=O)c2ccc(OCCCCCCSCCCCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is VUBVNDXYFUHIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H180O30S6/c1-7-133(145)163-85-37-25-49-97-175-91-43-19-13-31-79-157-115-67-55-109(56-68-115)139(151)169-127-103-121-122(104-128(127)170-140(152)110-57-69-116(70-58-110)158-80-32-14-20-44-92-176-98-50-26-38-86-164-134(146)8-2)124-106-130(172-142(154)112-61-73-118(74-62-112)160-82-34-16-22-46-94-178-100-52-28-40-88-166-136(148)10-4)132(174-144(156)114-65-77-120(78-66-114)162-84-36-18-24-48-96-180-102-54-30-42-90-168-138(150)12-6)108-126(124)125-107-131(173-143(155)113-63-75-119(76-64-113)161-83-35-17-23-47-95-179-101-53-29-41-89-167-137(149)11-5)129(105-123(121)125)171-141(153)111-59-71-117(72-60-111)159-81-33-15-21-45-93-177-99-51-27-39-87-165-135(147)9-3/h7-12,55-78,103-108H,1-6,13-54,79-102H2.
What are the key properties of [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?
[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 has a molecular weight of 2583.40 g/mol, XLogP of 33.89, 102 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 142704923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).