[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

C180H204O30S6 — CID 142704921

IUPAC[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
SMILESO=C(C=Cc1ccccc1)OCCCCCSCCCCCCOc1ccc(C(=O)Oc2cc3c4cc(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=Cc6ccccc6)cc5)c(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=Cc6ccccc6)cc5)cc4c4cc(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=Cc6ccccc6)cc5)c(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=Cc6ccccc6)cc5)cc4c3cc2OC(=O)c2ccc(OCCCCCCSCCCCCOC(=O)C=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C180H204O30S6/c181-169(103-73-139-61-25-13-26-62-139)199-115-43-19-55-127-211-121-49-7-1-37-109-193-151-91-79-145(80-92-151)175(187)205-163-133-157-158(134-164(163)206-176(188)146-81-93-152(94-82-146)194-110-38-2-8-50-122-212-128-56-20-44-116-200-170(182)104-74-140-63-27-14-28-64-140)160-136-166(208-178(190)148-85-97-154(98-86-148)196-112-40-4-10-52-124-214-130-58-22-46-118-202-172(184)106-76-142-67-31-16-32-68-142)168(210-180(192)150-89-101-156(102-90-150)198-114-42-6-12-54-126-216-132-60-24-48-120-204-174(186)108-78-144-71-35-18-36-72-144)138-162(160)161-137-167(209-179(191)149-87-99-155(100-88-149)197-113-41-5-11-53-125-215-131-59-23-47-119-203-173(185)107-77-143-69-33-17-34-70-143)165(135-159(157)161)207-177(189)147-83-95-153(96-84-147)195-111-39-3-9-51-123-213-129-57-21-45-117-201-171(183)105-75-141-65-29-15-30-66-141/h13-18,25-36,61-108,133-138H,1-12,19-24,37-60,109-132H2
InChIKeyNMNXGVHMEYYKTE-UHFFFAOYSA-N
MW3039.98 g/mol
LogP43.06
Rot. Bonds108

About [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

[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 (PubChem CID 142704921) has the molecular formula C180H204O30S6 and a molecular weight of 3039.98 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID142704921
Molecular FormulaC180H204O30S6
Molecular Weight3039.98 g/mol
Exact Mass3037.28
IUPAC Name[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
SMILESO=C(C=Cc1ccccc1)OCCCCCSCCCCCCOc1ccc(C(=O)Oc2cc3c4cc(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=Cc6ccccc6)cc5)c(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=Cc6ccccc6)cc5)cc4c4cc(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=Cc6ccccc6)cc5)c(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=Cc6ccccc6)cc5)cc4c3cc2OC(=O)c2ccc(OCCCCCCSCCCCCOC(=O)C=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C180H204O30S6/c181-169(103-73-139-61-25-13-26-62-139)199-115-43-19-55-127-211-121-49-7-1-37-109-193-151-91-79-145(80-92-151)175(187)205-163-133-157-158(134-164(163)206-176(188)146-81-93-152(94-82-146)194-110-38-2-8-50-122-212-128-56-20-44-116-200-170(182)104-74-140-63-27-14-28-64-140)160-136-166(208-178(190)148-85-97-154(98-86-148)196-112-40-4-10-52-124-214-130-58-22-46-118-202-172(184)106-76-142-67-31-16-32-68-142)168(210-180(192)150-89-101-156(102-90-150)198-114-42-6-12-54-126-216-132-60-24-48-120-204-174(186)108-78-144-71-35-18-36-72-144)138-162(160)161-137-167(209-179(191)149-87-99-155(100-88-149)197-113-41-5-11-53-125-215-131-59-23-47-119-203-173(185)107-77-143-69-33-17-34-70-143)165(135-159(157)161)207-177(189)147-83-95-153(96-84-147)195-111-39-3-9-51-123-213-129-57-21-45-117-201-171(183)105-75-141-65-29-15-30-66-141/h13-18,25-36,61-108,133-138H,1-12,19-24,37-60,109-132H2
InChIKeyNMNXGVHMEYYKTE-UHFFFAOYSA-N
XLogP43.06
TPSA370.98 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds108
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003039.98
LogP ≤ 543.06
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-(3-phenylprop-2-enoyloxy)pentylsulfanyl]hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-[5-(3-phenylprop-2-enoyloxy)pentylsulfanyl]hexoxy]benzoate with MolForge

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Related Compounds

[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
[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 101373256
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
CID 122226077
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate
CID 59217453
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
[4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 86732655
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(C=Cc1ccccc1)OCCCCCSCCCCCCOc1ccc(C(=O)Oc2cc3c4cc(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=Cc6ccccc6)cc5)c(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=Cc6ccccc6)cc5)cc4c4cc(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=Cc6ccccc6)cc5)c(OC(=O)c5ccc(OCCCCCCSCCCCCOC(=O)C=Cc6ccccc6)cc5)cc4c3cc2OC(=O)c2ccc(OCCCCCCSCCCCCOC(=O)C=Cc3ccccc3)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is NMNXGVHMEYYKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C180H204O30S6/c181-169(103-73-139-61-25-13-26-62-139)199-115-43-19-55-127-211-121-49-7-1-37-109-193-151-91-79-145(80-92-151)175(187)205-163-133-157-158(134-164(163)206-176(188)146-81-93-152(94-82-146)194-110-38-2-8-50-122-212-128-56-20-44-116-200-170(182)104-74-140-63-27-14-28-64-140)160-136-166(208-178(190)148-85-97-154(98-86-148)196-112-40-4-10-52-124-214-130-58-22-46-118-202-172(184)106-76-142-67-31-16-32-68-142)168(210-180(192)150-89-101-156(102-90-150)198-114-42-6-12-54-126-216-132-60-24-48-120-204-174(186)108-78-144-71-35-18-36-72-144)138-162(160)161-137-167(209-179(191)149-87-99-155(100-88-149)197-113-41-5-11-53-125-215-131-59-23-47-119-203-173(185)107-77-143-69-33-17-34-70-143)165(135-159(157)161)207-177(189)147-83-95-153(96-84-147)195-111-39-3-9-51-123-213-129-57-21-45-117-201-171(183)105-75-141-65-29-15-30-66-141/h13-18,25-36,61-108,133-138H,1-12,19-24,37-60,109-132H2.
What are the key properties of [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?
[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 has a molecular weight of 3039.98 g/mol, XLogP of 43.06, 108 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-(3-phenylprop-2-enoyloxy)pentylsulfanyl]hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-[5-(3-phenylprop-2-enoyloxy)pentylsulfanyl]hexoxy]benzoate is sourced from PubChem (CID 142704921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).